常见溶剂晶体结构

DJ_Tokyo

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常见溶剂晶体结构

结构式由ChemBioDraw[1]绘制。

>>水

水（H2O, water, CAS: 7732-18-5, CCDC: 2080050–2080051）

Salzmann, C.G., Loveday, J.S., Rosu-Finsen, A.;Bull, C. L. Structure and nature of ice XIX. Nat. Commun. 2021, 12, 3162. DOI: 10.1038/s41467-021-23399-z.

>>甲醇

甲醇（MeOH,methanol, CAS: 67-56-1, CCDC: 1211457 [a], 1211458 , 1211460 [c], 286524–286525 [d], 2202722 [e]）

[a] Tauer, K. J.;Lipscomb, W. N. On the Crystal Structures, Residual Entropy and DielectricAnomaly of Methanol. Acta Cryst. 1952, 5, 606–612. DOI: 10.1107/S0365110X52001696.

Dreyfus-Alain, B.;Dunoyer, J. M. C. R. Acad. Sci. 1952, 234, 320.

[c] Allan, D. R.; Clark,S. J.; Brugmans, M. P.; Ackland, G. J.; Vos, W. L. Structure of CrystallineMethanol at High Pressure. Phys. Rev. B 1998, 58, R11809. DOI: 10.1103/PhysRevB.58.R11809.

[d] Kirchner, M. T.;Das, D.; Boese, R. Cocrystallization with Acetylene: Molecular Complex withMethanol. Cryst. Growth Des. 2008, 8, 763–765. DOI: 10.1021/cg0701877.

[e] Aldum, J. C.; Jones,I.; McGonigal, P. R.; Spagnoli, D.; Stapleton, N. D.; Turner, G. F.; Moggach,S. A. The Structure of Methanol at 5.09 GPa: The Fortuitous Formation of a NewHigh-Pressure Phase. CrystEngComm 2022, 24, 7103–7108. DOI: 10.1039/d2ce01157c.

>>乙醇

乙醇（EtOH,ethanol, CAS: 64-17-5, CCDC: 1150324 [a], 1150325 ）

[a] Jönsson, P. G. HydrogenBond Studies. CXIII. The Crystal Structure of Ethanol at 87 K. Acta Cryst.1976, B32, 232–235. DOI: 10.1107/S0567740876002653.

Allan, D. R.; Clark,S. J. Comparison of the High-Pressure and Low-Temperature Structures of Ethanoland Acetic Acid. Phys. Rev. B 1999, 60, 6328. DOI: 10.1103/PhysRevB.60.6328.

>>异丙醇

异丙醇（IPA, isopropanol,CAS: 67-63-0, CCDC: 1002746–1002747）

Ridout, J.; Probert, M. R. Low-Temperatureand High-Pressure Polymorphs of Isopropyl Alcohol. CrystEngComm 2014, 16, 7397–7400. DOI: 10.1039/c4ce01012d.

>>正丁醇

正丁醇（n-butanol, CAS: 71-36-3, CCDC: 934591）

Derollez, P.; Hédoux, A.; Guinet, Y.; Danède,F.; Paccou, L. Structure Determination of the Crystalline Phase Of n-Butanolby Powder X-Ray Diffraction and Study of Intermolecular Associations by RamanSpectroscopy. Acta Cryst. 2013, B69, 195–202. DOI: 10.1107/S2052519213004843.

>>仲丁醇

仲丁醇（2-butanol,CAS: 78-92-2, CCDC: 870125–870126）

Podsiadło, M.; Patyk, E.; Katrusiak, A. ChiralAggregation Hierarchy in High-Pressure Resolved 2-Butanol and 2,3-Butanediol. CrystEngComm2012, 14, 6419–6423. DOI: 10.1039/c2ce25372k.

>>正戊醇

正戊醇（n-pentanol, CAS: 71-41-0, CCDC: 749043）

Ramirez-Cardona, M.; Escamilla-Casas, J. C.;Cuevas-Diarte, M. A.; Barajas-Rosales, I. Z. Krist. Cryst. Mater. 2006,221, 601. DOI: 10.1524/zksu.2006.suppl_23.601.

>>正辛醇

正辛醇（n-octanol, CAS: 111-87-5, CCDC: 1321023 [a], 263655 ）

[a] Dunoyer, J. M. C.R. Acad. Sci. 1951, 233, 41.

Shallard-Brown, H.A.; Watkin, D. J.; Cowley, A. R. n-Octanol. Acta Cryst. 2005,E61, o213–o214. DOI: 10.1107/S1600536804032775.

>>十二烷醇

十二烷醇（laurylalcohol, CAS: 112-53-8, CCDC: 1321069）

Bemal, J. D. Rotation of Carbon Chains inCrystals. Z. Krist. Cryst. Mater. 1932, 83, 153. DOI: 10.1524/zkri.1932.83.1.153.

>>DMF

N,N-二甲基甲酰胺（DMF, N,N-dimethylformamide,CAS: 68-12-2, CCDC: 102756 [a], 1869635–1869638, 1869744–1869752）

[a] Borrmann, H.; Persson, I.; Sandström, M.; Stålhandske,C. M. V. The Crystal and Liquid Structures of N,N-Dimethylthioformamideand N,N-Dimethylformamide Showing a Stronger Hydrogen BondingEffect for C–H⋯S than of C–H⋯O. J. Chem. Soc. Perkin Trans. 2 2000,393–402. DOI: 10.1039/a904531g.

Ratajczyk, P.; Sobczak, S.; Katrusiak, A. High-PressureStructure and Properties of N,N-Dimethylformamide (DMF). Cryst.Growth Des. 2019, 19, 896–901. DOI: 10.1021/acs.cgd.8b01452.

>>乙酸乙酯

乙酸乙酯（EA, ethylacetate, CAS: 141-78-6, CCDC: 844080 [a], 904088 , 2266705 [c]）

[a] Yakovenko, A. A.;Gallegos, J. H.; Antipin, M. Y.; Masunov, A.; Timofeeva, T. V. CrystalMorphology as an Evidence of Supramolecular Organization in Adducts of1,2-Bis(chloromercurio)tetrafluorobenzene with Organic Esters. Cryst. GrowthDes. 2011, 11, 3964–3978. DOI: 10.1021/cg200547k.

Boese, A. D.;Kirchner, M.; Echeverria, G. A.; Boese, R. Ethyl Acetate: X-ray, Solvent andComputed Structures. ChemPhysChem 2013, 14, 799–804. DOI: 10.1002/cphc.201200724.

[c] Yufit, D. CCDC: 2266705Experimental Crystal Structure Determination. CSD Commun. 2023, DOI: 10.5517/ccdc.csd.cc2g2pjs.

>>乙腈

乙腈（ACN,acetonitrile, CAS: 75-05-8, CCDC: 1244276 [a], 1244277 , 1244278(CD3CN, deuteratedacetonitrile, CAS: 2206-26-0) [c], 114872 [d], 201620–201621 [e], 680185–680187 [f]）

[a] Pace, E. L.; Noe, L.J. Infrared Spectra of Acetonitrile and Acetonitrile-d3. J.Chem. Phys. 1968, 49, 5317–5325. DOI: 10.1063/1.1670050.

Barrow, M. J. α-Acetonitrileat 215 K. Acta Cryst. 1981, B37, 2239–2242. DOI: 10.1107/S0567740881008510.

[c] Antson, O. K.;Tilli, K. J.; Andersen, N. H. Neutron Powder Diffraction Study of Deuteratedβ-Acetonitrile. Acta Cryst. 1987, B43, 296–301. DOI: 10.1107/S0108768187097866.

[d] Brackemeyer, T.;Erker, G.; Frohlich, R.; Prigge, J.; Peuchert, U. Cp3Zr(acetonitrile)+:Structure of an Electron-Rich Organometallic d0-Cation. Chem.Ber. 1997, 130, 899–902. DOI: 10.1002/cber.19971300714.

[e] Enjalbert, R.; Galy,J. CH3CN: X-ray Structural Investigation of a Unique Single Crystal.β → α Phase Transition and Crystal Structure. Acta Cryst. 2002, B58,1005–1010. DOI: 10.1107/S0108768102017603.

[f] Olejniczak, A.;Katrusiak, A. Supramolecular Reaction between Pressure-Frozen AcetonitrilePhases α and β. J. Phys. Chem. B 2008, 112, 7183–7190. DOI: 10.1021/jp800753n.

>>苯

苯（C6H6,benzene, CAS: 71-43-2, CCDC: 1108749–1108750 [a], 1108750 , 1108752 [c], 1108753 [d], 1108754 [e], 1108755–1108756(C6D6,deuterated benzene, CAS: 1076-43-3) [f], 1108757–1108759 [g], 298305–298307 [h], 682617 , 757059–757061 [j], 725244 [k], 1454032 [l], 1423904 [m], 1579553 [n], 1579564 [n], 1581798 [n], 1581824 [n], 1843296 [o], 1843297 [p], 1913527 [q], 2201163 [r]）

[a] Bacon, G. E.; Curry,N. A.; Wilson, S. A. A Crystallographic Study of Solid Benzene by NeutronDiffraction. Proc. R. Soc. Lond. A 1964, 279, 98–110. DOI: 10.1098/rspa.1964.0092.

Cox, E. G.;Cruickshank, D. W. J.; Smith, J. A. S. The Crystal Structure of Benzene at –3°C.Proc. R. Soc. Lond. A 1958, 247, 1–21. DOI: 10.1098/rspa.1958.0167.

[c] Piermarini, G. J.;Mighell, A. D.; Block, S. Crystal Structure of Benzene II at 25 Kilobars. Science1969, 165, 1250–1255. DOI: 10.1126/science.165.3899.1250.

[d] Fourme, R.; André,D.; Renaud, M. A Redetermination and Group-Refinement of the Molecular Packingof Benzene II at 25 Kilobars. Acta Cryst. 1971, B27, 1275–1276.DOI: 10.1107/S0567740871003856.

[e] Weir, C. E.;Piermarini, G. J.; Block, S. Crystallography of Some High‐Pressure Forms of C6H6,CS2, Br2, CCl4, and KNO3. J.Chem. Phys. 1969, 50, 2089–2093. DOI: 10.1063/1.1671338.

[f] Jeffrey, G. A.;Ruble, J. R.; McMullan, R. K.; Pople, J. A. The Crystal Structure of DeuteratedBenzene. Proc. R. Soc. Lond. A 1987, 414, 47–57. DOI: 10.1098/rspa.1987.0132.

[g] Thiéry, M. M.; Léger,J. M. High pressure solid phases of benzene. I. Raman and x‐ray studies of C6H6 at 294 K up to 25 GPa. J.Chem. Phys. 1988, 89, 4255–4271. DOI: 10.1063/1.454809.

[h] Budzianowski, A.;Katrusiak, A. Pressure-Frozen Benzene I Revisited. Acta Cryst. 2006, B62, 94–101.DOI: 10.1107/S010876810503747X.

David, W. I. F.;Ibberson, R. M.; Jeffery, G. A.; Ruble, J. R. The Crystal Structure Analysis ofDeuterated Benzene and Deuterated Nitromethane by Pulsed-Neutron PowderDiffraction: A Comparison with Single Crystal Neutron Diffraction Analysis. PhysicaB: Condensed Matter 1992, 180–181, 597–600. DOI: 10.1016/0921-4526(92)90406-I.

[j] Katrusiak, A.;Podsiadło, M.; Budzianowski, A. Association CH···π and No van der WaalsContacts at the Lowest Limits of Crystalline Benzene I and II Stability Regions.Cryst. Growth Des. 2010, 10, 3461–3465. DOI: 10.1021/cg1002594.

[k] Nayak, S. K.;Sathishkumar, R.; Row, T. N. G. Directing Role of Functional Groups inSelective Generation Of C–H⋯πInteractions: In Situ Cryo-Crystallographic Studies on BenzylDerivatives. CrystEngComm 2010, 12, 3112–3118. DOI: 10.1039/c001190h.

[l] Maynard-Casely, H.E.; Hodyss, R.; Cable, M. L.; Vu, T. H.; Rahm, M. A Co-Crystal Between Benzeneand Ethane: A Potential Evaporite Material for Saturn's Moon Titan. IUCrJ2016, 3, 192–199. DOI: 10.1107/S2052252516002815.

[m] Woinska, M.;Grabowsky, S.; Dominiak, P. M; Wozniak, K.; Jayatilaka, D. Hydrogen Atoms CanBe Located Accurately and Precisely by X-Ray Crystallography. Sci. Adv. 2016,2, e1600192. DOI: 10.1126/sciadv.1600192.

[n] Chanyshev, A. D.;Litasov, K. D.; Rashchenko, S. V.; Sano-Furukawa, A.; Kagi, H.; Hattori, T.;Shatskiy, A. F.; Dymshits, A. M.; Sharygin, I. S.; Higo, Y. High-Pressure–High-TemperatureStudy of Benzene: Refined Crystal Structure and New Phase Diagram up to 8 GPaand 923 K. Cryst. Growth Des. 2018, 18, 3016–3026. DOI: 10.1021/acs.cgd.8b00125.

[o] Bujak, M.; Mitzel,N. W. CCDC 1843296: Experimental Crystal Structure Determination. CSDCommun. 2018, DOI: 10.5517/ccdc.csd.cc1zw354.

[p] Bujak, M.; Mitzel, N. W. CCDC 1843297:Experimental Crystal Structure Determination. CSD Commun. 2018, DOI: 10.5517/ccdc.csd.cc1zw365.

[q] Bürger, H.-B.;Capelli, S. C.; Goeta, A. E.; Howard, J. A. K.; Spackman, M. A.; Yufit, D. S. ElectronDistribution and Molecular Motion in Crystalline Benzene: An AccurateExperimental Study Combining CCD X-ray Data on C6H6 withMultitemperature Neutron-Diffraction Results on C6D6. Chem.Eur. J. 2002, 8, 3512–3521. DOI: 10.1002/1521-3765(20020802)8:15<3512::AID-CHEM3512>3.0.CO;2-Z.

[r] Cox, E. G. TheCrystalline Structure of Benzene. Nature 1928, 122, 401. DOI: 10.1038/122401b0.

>>甲苯

甲苯（Tol,toluene, CAS: 108-88-3, CCDC: 1273751 [a], 1273752 , 1273753 [c], 725245 [d], 1430464–1430470 [e], 2377542 [f]）

[a] Anderson, M.; Bosio,L.; Bruneaux-Poulle, J.; Fourme, R. Toluène: Structure Cristalline et Moléculairede la Variété Stable α et état Amorphe J. Chim. Phys. 1977, 74,68–73. DOI: 10.1051/jcp/1977740068.

Bosto, L.;Bruneaux-Poulle, J.; Defrain, A.; Dupont, M. C. R. Acad. Sci. Ser. C (Chim)1973, 276, 1667.

[c] Ibberson, R. M.;David, W. I. F.; Prager, M. Accurate Determination of Hydrogen Atom PositionsIn Α-Toluene by Neutron Powder Diffraction. J. Chem. Soc. Chem. Commun. 1992,1438–1439. DOI: 10.1039/c39920001438.

[d] Nayak, S. K.;Sathishumar, R.; Row, T. N. G. Directing Role of Functional Groups in SelectiveGeneration Of C–H⋯πInteractions: In Situ Cryo-Crystallographic Studies on BenzylDerivatives. CrystEngComm 2010, 12, 3112–3118. DOI: 10.1039/c001190h.

[e] Marciniak, J.; Bąkowicz,J.; Dobrowolski, M. A.; Dziubek, K. F.; Kaźmierczak, M.; Paliwoda, D.;Rajewski, K. W.; Sobczak, S.; Stachowicz, M.; Katrusiak, A. Most FrequentOrganic Interactions Compressed in Toluene. Cryst. Growth Des. 2016, 16, 1435–1441. DOI: 10.1021/acs.cgd.5b01538.

[f] Andre, D.; Fourme,R.; Bruneaus-Poulle, J.; Bosio, L. Crystal Structure of the Metastable β-Phaseof Toluene. J. Mol. Struct. 1982, 81, 253–259. DOI: 10.1016/0022-2860(82)85338-6.

>>邻二甲苯

邻二甲苯（oTol, ortho-xylene, CAS: 95-47-6, CCDC:1320334 [a], 144121(oTol-d10,deuterated ortho-xylene, CAS: 56004-61-6) , 1542572–1542579 [c], 1542580–1542586 [c], ）

[a] Biswas Indian J.Phys. 1960, 34, 263.

Ibberson, R. M.;Morrison, C.; Prager, M. Neutron Powder and ab initio Structure of ortho-Xylene:The Influence of Crystal Packing on Phenyl Ring Geometry at 2 K. Chem.Commun. 2000, 539–540. DOI: 10.1039/a908599h.

[c] Marciniak, J.;Katrusiak, A. Direct and Inverse Relations between Temperature and PressureEffects in Crystals: A Case Study on o-Xylene. J. Phys. Chem. C 2017,121, 22303–22309. DOI: 10.1021/acs.jpcc.7b03543.

>>间二甲苯

间二甲苯（mTol, meta-Xylene, CAS: 108-38-3, CCDC:1320457 [a], 183060 , 200339(mTol-d10,deuterated meta-xylene, CAS: 116601-58-2) ）

[a] Biswas Indian J.Phys. 1960, 34, 263.

Ibberson, R. M.;David, W. I. F.; Parsons, S.; Prager, M.; Shankland, K. The Crystal Structuresof m-Xylene and p-Xylene, C8D10, at 4.5 K. J.Mol. Struct. 2000, 524, 121–128. DOI: 10.1016/S0022-2860(99)00448-2.

>>对二甲苯

对二甲苯（pTol, para-Xylene, CAS: 106-42-3, CCDC:1201987 [a], 1318981 , 1318982 [c], 200340(pTol-d10,deuterated para-xylene, CAS: 41051-88-1) [d], 2154572–2154580(pTol-d10)[e], 2151091 [e]）

[a] Mentzen, B. F.;Gelin, P. The Silicalite/p-Xylene System: Part I — Flexibility of theMfi Framework and Sorption Mechanism Observed During p-XylenePore-Filling by X-Ray Powder Diffraction at Room Temperature. Mater. Res. Bull.1995, 30, 373–380. DOI: 10.1016/0025-5408(95)00003-8.

Biswas Indian J.Phys. 1960, 34, 263.

[c] van Koningsveld, H.;van den Berg, A. J.; Jansen, J. C.; de Goede, R. On a Possible Substitution of p-Xyleneby Toluene in p-Xylene Crystals. The Crystal Structure of p-Xylene,C8H10, at 180 K. Acta Cryst. 1986, B42,491–497. DOI: 10.1107/S0108768186097847.

[d] Ibberson, R. M.;David, W. I. F.; Parsons, S.; Prager, M.; Shankland, K. The Crystal Structuresof m-Xylene and p-Xylene, C8D10, at 4.5 K. J.Mol. Struct. 2000, 524, 121–128. DOI: 10.1016/S0022-2860(99)00448-2.

[e] Konar, S.; Hobday,C. L.; Bull, C. L.; Funnell, N. P.; Chan, Q. F.; Fong, A.; Atceken, N.; Pulham,C. R. High-Pressure Structural Behavior of para-Xylene. Cryst. GrowthDes. 2022, 22, 3862–3869. DOI: 10.1021/acs.cgd.2c00249.

>>均三甲苯

均三甲苯（mesitylene,CAS: 108-67-8, CCDC: 617877(mesitylene-d12, deuterated mesitylene,CAS: 69441-16-3), 618820, 1262099(mesitylene-d12)）

Ibberson, R. M.; Parsons, S.; Natkaniec, I.;Holderna-Natkaniec, K. Z. Krist. Cryst. Mater. 2007, 222, 575. DOI: 10.1524/zksu.2007.2007.suppl_26.575.

>>氟苯

氟苯（fluorobenzene,CAS: 462-06-6, CAS: 1151259）

Thalladi, V. R.; Weiss, H.-C.; Bläser, D.;Boese, R.; Nangia, A.; Desiraju, G. R. C−H···F Interactions in the CrystalStructures of Some Fluorobenzenes. J. Am. Chem. Soc. 1998, 120,8702–8710. DOI: 10.1021/ja981198e.

>>邻二氟苯

邻二氟苯（o-difluorobenzene, CAS: 367-11-3, CCDC: 1151267）

Thalladi, V. R.; Weiss, H.-C.; Bläser, D.;Boese, R.; Nangia, A.; Desiraju, G. R. C−H···F Interactions in the CrystalStructures of Some Fluorobenzenes. J. Am. Chem. Soc. 1998, 120,8702–8710. DOI: 10.1021/ja981198e.

>>间二氟苯

间二氟苯（m-difluorobenzene, CAS: 372-18-9, CCDC: 754265）

Kirchner, M. T.; Bläser, D.; Boese R.;Thakur, T. S.; Desiraju, G. R. 1,3-Difluorobenzene. Acta Cryst. 2009,E65, o2668–o2669. DOI: 10.1107/S1600536809038987.

>>对二氟苯

对二氟苯（p-difluorobenzene, CAS: 540-36-3, CCDC: 1151273）

Thalladi, V. R.; Weiss, H.-C.; Bläser, D.;Boese, R.; Nangia, A.; Desiraju, G. R. C−H···F Interactions in the CrystalStructures of Some Fluorobenzenes. J. Am. Chem. Soc. 1998, 120,8702–8710. DOI: 10.1021/ja981198e.

>>氯苯

氯苯（chlorobenzene,CAS: 108-90-7, CCDC: 1210092–1210093 [a], 1210094 , 1050587 [c]）

[a] André, D.; Fourme,R.; Renaud, M. Structure Cristalline du Monochlorobenzéne à 393 K et 14,2Kbars: un Affinement par Groupe Rigide. Acta Cryst. 1971, B27,2371–2380. DOI: 10.1107/S0567740871005909.

Biswas, S. G. CrystalStructure of Chlorobenzene and Bromobenzene at - 180°C. Acta Cryst. 1958,11, 882–884. DOI: 10.1107/S0365110X58002486.

[c] Nath, N. K.; Naumov,P. In Situ Crystallization and Crystal Structure Determination of Chlorobenzene.Maced. J. Chem. Chem. En. 2015, 34, 63–66. DOI: 10.20450/mjcce.2015.682.

>>邻二氯苯

邻二氯苯（o-dichlorobenzene, CAS: 95-50-1, CCDC: 165224 [a], 637751 ）

[a] Boese, R.; Kirchner,M. T.; Dunitz, J. D.; Filippini, G.; Gavezzotti, A. Solid-State Behaviour ofthe Dichlorobenzenes: Actual, Semi-Virtual and Virtual Crystallography. Helv.Chim. Acta 2001, 84, 1561–1577. DOI: 10.1002/1522-2675(20010613)84:6<1561::AID-HLCA1561>3.0.CO;2-M.

Bujak, M.; Dziubek,K.; Katrusiak, A. Halogen...Halogen Interactions in Pressure-Frozen ortho-and meta-Dichlorobenzene Isomers. Acta Cryst. 2007, B63,124–131. DOI: 10.1107/S0108768106046684.

>>间二氯苯

间二氯苯（m-dichlorbenzene, CAS: 541-73-1, CCDC: 165223 [a], 637752 , 1485293–1485300 [c]）

[a] Boese, R.; Kirchner,M. T.; Dunitz, J. D.; Filippini, G.; Gavezzotti, A. Solid-State Behaviour ofthe Dichlorobenzenes: Actual, Semi-Virtual and Virtual Crystallography. Helv.Chim. Acta 2001, 84, 1561–1577. DOI: 10.1002/1522-2675(20010613)84:6<1561::AID-HLCA1561>3.0.CO;2-M.

Bujak, M.; Dziubek,K.; Katrusiak, A. Halogen...Halogen Interactions in Pressure-Frozen ortho-and meta-Dichlorobenzene Isomers. Acta Cryst. 2007, B63,124–131. DOI: 10.1107/S0108768106046684.

[c] Anioła, M.; Kwaśna,K.; Cai, W.; Katrusiak, A. High-Pressure Crystallizations ofmeta-Dichlorobenzene and Dibromobenzene and Their Solid Solutions. Cryst.Growth Des. 2016, 16, 6304–6309. DOI: 10.1021/acs.cgd.6b00905.

>>溴苯

溴苯（bromobenzene,CAS: 108-86-1, CCDC: 1320449）

Biswas, S. G. Crystal Structure ofChlorobenzene and Bromobenzene at - 180°C. Acta Cryst. 1958, 11,882–884. DOI: 10.1107/S0365110X58002486.

>>邻二溴苯

邻二溴苯（o-dibromobenzene, CAS: 583-53-9, CCDC: 1003649–1003651）

Dziubek, K. F.; Katrusiak, A. Structure–MeltingRelations in Isomeric Dibromobenzenes. Acta Cryst. 2014, B70,492–297. DOI: 10.1107/S2052520614011445.

>>间二溴苯

间二溴苯（m-dibromobenzene, CAS: 108-36-1, CCDC: 1003646–1003648[a], 1485301–1485302 ）

[a] Dziubek, K. F.;Katrusiak, A. Structure–Melting Relations in Isomeric Dibromobenzenes. ActaCryst. 2014, B70, 492–297. DOI: 10.1107/S2052520614011445.

Anioda, M.; Kwaśna,K.; Cai, W.; Katrusiak, A. High-Pressure Crystallizations of meta-Dichlorobenzeneand Dibromobenzene and Their Solid Solutions. Cryst. Growth Des. 2016,16, 6304–6309. DOI: 10.1021/acs.cgd.6b00905.

>>碘苯

碘苯（iodobenzene,CAS: 591-50-4, CCDC: 617633 [a], 2036833–2036834 ）

[a] Merz, K. SubstitutionEffect on Crystal Packings of Iodobenzonitriles and Iodophenols. Cryst.Growth Des. 2006, 6, 1615–1619. DOI: 10.1021/cg060067j.

Otte, F.;Kleinheider, J.; Hiller, W.; Wang, R.; Englert, U.; Strohmann, C. Weak yetDecisive: Molecular Halogen Bond and Competing Weak Interactions of Iodobenzeneand Quinuclidine. J. Am. Chem. Soc. 2021, 143, 4133–4137. DOI: 10.1021/jacs.1c00239.

>>苯胺

苯胺（aniline,CAS: 62-53-3, CCDC: 1107005 [a], 893032 , 893033–893035(aniline-d7, deuterated aniline,CAS: 14545-23-4) , 893036–893037 ）

[a] Fukuyo, M.; Hirotsu,K.; Higuchi, T. The Structure of Aniline at 252 K. Acta Cryst. 1982,B38, 640–643. DOI: 10.1107/S056774088200363X.

Funnell, N. P.;Dawson, A.; Marshall, W. G.; Parsons, S. Destabilisation of Hydrogen Bondingand the Phase Stability of Aniline at High Pressure. CrystEngComm 2013,15, 1047–1060. DOI: 10.1039/c2ce26403j.

>>吡啶

吡啶（Py =pyridine, CAS: 110-86-1, CCDC: 1240728 [a], 1240729 , 69595–695959 [c], 759557 [d], 1966460–1966461 [e]）

[a] Mootz, D.; Wussow,H.-G. Eur. Cryst. Meeting 1980, 6, 12.

Mootz, D.; Wussow,H.-G. Crystal Structures of Pyridine and Pyridine Trihydrate. J. Chem. Phys.1981, 75, 1517–1522. DOI: 10.1063/1.442204.

[c] Crawford, S.;Kirchner, M. T.; Bläser, D.; Boese, R.; David, W. I. F.; Dawson, A. Gehrke, A. IsotopicPolymorphism in Pyridine. Angew. Chem. Int. Ed. 2009, 48,755–757. DOI: 10.1002/anie.200803589.

[d] Podsiadło, M.; Jakóbek,K.; Katrusiak, A. Density, Freezing and Molecular Aggregation in Pyridazine,Pyridine and Benzene. CrystEngComm 2010, 12, 2561-2567. DOI: 10.1039/c001153c.

[e] Giordano, N.;Beavers, C. M.; Campbell, B. J.; Eigner, V.; Gregoryanz, E.; Marshall, W. G.;Pena-Álvarez, M.; Teat, S. J.; Vennari, C. E.; Parsons, S. High-PressurePolymorphism in Pyridine. IUCrJ 2020,7, 58–70. DOI: 10.1107/S2052252519015616.

>>2-甲基吡啶

2-甲基吡啶（2-methylpyridine, CAS: 109-06-8, CCDC: 1318817[a], 176028 , 1318818 [c]）

[a] Biswas Indian J.Phys. 1961, 35, 261.

Bond, A. D.; Davies,J. E. 2-Picoline. Acta Cryst. 2001, E57, o1089–o1090. DOI: 10.1107/S1600536801017548.

[c] Vorontsov, I. I.;Almásy, L.; Antipin, M. Yu. Low-Temperature Crystallization and X-ray StructureDetermination of 2-Methylpyridine at 153 K. J. Mol. Struct. 2002,610, 271–276. DOI: 10.1016/S0022-2860(02)00054-6.

>>3-甲基吡啶

3-甲基吡啶（3-methylpyridine, CAS: 108-99-6, CCDC: 1319144[a], 176027 ）

[a] Biswas Indian J.Phys. 1961, 35, 261.

Bond, A. D.; Davies, J. E. 3-Picoline. ActaCryst. 2001, E57, o1087–o1088. DOI: 10.1107/S1600536801017536.

>>4-甲基吡啶

4-甲基吡啶（4-methylpyridine, CAS: 108-89-4, CAS: 1318986[a], 1318987 , 1318988 [c], 1318989(4-methylpyridine-d7,deuterated 4-methylpyridine, CAS: 29372-29-0) [d], 1318990 [c]）

[a] Biswas Indian J.Phys. 1961, 35, 261.

Heger, G.; Ohrms,U.; Treutmann, W. Acta Cryst. 1981, A37, C203a.

[c] Ohrms, U.; Guth, H.;Treutmann, W.; Dannöhl, H.; Schweig, A.; Heger, G. Crystal Structure and ChargeDensity of 4-Methylpyridine (C6H7N) at 120 K. J. Chem.Phys. 1985, 83, 273–279. DOI: 10.1063/1.449820.

[d] Carlile, C. J.;Ibberson, R. M.; Fillaux, F.; Wills, B. T. M. The crystal structure of 4-methylpyridine at 4.5 K. Z. Krist. Cryst. Mater. 1990, 193, 243–250.DOI: 10.1524/zkri.1990.193.3-4.243.

>>2,6-二甲基吡啶

2,6-二甲基吡啶（2,6-lutidine, CAS: 108-48-5, CCDC: 177234）

Bond, A. D.; Davies, J. E.; Kirby, A. J. 2,6-Lutidine.Acta Cryst. 2001, E57, o1242–o1244. DOI: 10.1107/S1600536801019869.

>>3,5-二甲基吡啶

3,5-二甲基吡啶（3,5-Lut = 3,5-lutidine, CAS: 591-22-0, CCDC:180526）

Bond, A. D.; Davies, J. E. 3,4-Lutidine. ActaCryst. 2002, E58, o5–o7. DOI: 10.1107/S1600536801020426.

>>2,4,6-三甲基吡啶

2,4,6-三甲基吡啶（2,4,6-Trimethylpyridine, CAS: 108-75-8, CCDC:177193）

Bond, A. D.; Davies, J. E. 2,4,6-Collidine. ActaCryst. 2001, E57, o1141–o1142. DOI: 10.1107/S1600536801018396.

>>乙醚

乙醚（DEE =diethyl ether, CAS: 60-29-7, CCDC: 1139373 [a], 2282461–2282469 ）

[a] André, D.; Rourme, R.; Zechmeister, K. Crystal andMolecular Structure of Diethyl Ether at 128°K. Acta Cryst. 1972, B28,2389–2395. DOI: 10.1107/S0567740872006181.

Sacharczuk, N.; Olejniczak, A.; Bujak, M.; Dziubek,K. F.; Katrusiak, A.; Podsiadło, M. Conformation–Aggregation Interplay in theSimplest Aliphatic Ethers Probed under High Pressure. IUCrJ 2024,11, 57–61. DOI: 10.1107/S2052252523009995.

>>环氧乙烷

环氧乙烷（EO,ethylene oxide, CAS: 75-21-8, CCDC: 1145944 [a], 1145945 , 691554 [c], 691554 [d]）

[a] Luger, P.; Zaki, C.;Buschmann, J.; Rudert, R. Z. Kristallogr. 1986, 174, 138.

Luger, P.; Zaki, C.;Buschmann, J.; Rudert, R. Ethylene Oxide – X-Ray Structure Analysis (at 150 K)and ab initio Calculations. Angew. Chem. Int. Ed. 1986, 25,276–277. DOI: 10.1002/anie.198602761.

[c] Grabowsky, S.;Weber, M.; Buschmann, J.; Luger, P. Experimental Electron Density Study ofEthylene Oxide at 100 K. Acta Cryst. 2008, B64, 397–400. DOI: 10.1107/S0108768108010197.

[d] Grabowsky, S.;Schirmeister, T.; Paulmann, C.; Pfeuffer, T.; Luger, P. Effect ofElectron-Withdrawing Substituents on the Epoxide Ring: An Experimental andTheoretical Electron Density Analysis of a Series of Epoxide Derivatives. J.Org. Chem. 2011, 76, 1305–1318. DOI: 10.1021/jo102125n.

>>氧杂环丁烷

氧杂环丁烷（oxetane,CAS: 503-30-0, CCDC: 1126511 [a], 1126512–1126513 ）

[a] Buschmann, J.; Müller,E.; Luger, P. Acta Cryst. 1984, A40, C276a.

Luger, P.;Buschmann, J. Oxetane: The First X-ray Analysis of a NonsubstitutedFour-Membered Ring. J. Am. Chem. Soc. 1984, 106, 7118–7121.DOI: 10.1021/ja00335a041.

>>四氢呋喃

四氢呋喃（THF, tetrahydrofuran,CAS: 109-99-9, CCDC: 1116822–1116823 [a], 1116824–1116825 ）

[a] Luger, P.;Buschmann, J. Twist Conformation of Tetrahydrofuran in the Crystal. Angew.Chem. Int. Ed. 1983, 22, 410. DOI: 10.1002/anie.198304101.

David, W. I. F.;Ibberson, R. M. A Reinvestigation of the Structure of Tetrahydrofuran byHigh-Resolution Neutron Powder Diffraction. Acta Cryst. 1992, C48,301–303. DOI: 10.1107/S0108270191008582.

>>呋喃

呋喃（furan,CAS: 110-00-9, CCDC: 1161451–1161452）

Fourme, R. Etude par Diffraction X desStructures Cristallines du Furanne à la Pression Atmosphérique. Acta Cryst.1972, B28, 2984–2991. DOI: 10.1107/S0567740872007320.

>>TMEDA

N,N,N',N'-四甲基乙二胺（tmeda, N,N,N',N'-Tetramethylethylenediamine,CAS: 110-18-9, CCDC: 2123810）

Schrimpf, T.; Otte, F.; Strohmann, C. CrystalStructure of N,N,N′,N′-Tetramethylethanediamine. ActaCryst. 2022, E78, 36–39. DOI: 10.1107/S2056989021012457.

>>氧化环己烯

氧化环己烯（OBCH = 7-oxabicyclo[4.1.0]heptane,CAS: 286-20-4, CCDC: 284531, 1256934）

Ibberson, R. M.; Yamamuro, O.; Tsukushi, I. TheCrystal Structures and Phase Behaviour of Cyclohexene Oxide. Chem. Phys. Lett.2006, 423, 454–458. DOI: 10.1016/j.cplett.2006.04.004.

>>1,4-二氧六环

1,4-二氧六环（1,4-Dx, 1,4-dioxane, CAS: 123-91-1, CCDC: 1132982–1132983[a], 1132984 , 656093 [c]）

[a] Buschmann, J.; Müller,E.; Luger, P. X-Ray Structure Analysis of 1,4-Dioxane, Phase I at 279 K andPhase II at 153 K. Acta Cryst. 1986, C42, 873–876. DOI: 10.1107/S0108270186094222.

Koritsanszky, T.;Strumpel, M. K.; Buschmann, J.; Luger, P.; Hansen, N. K.; Pichon-Pesme, V. AStudy of the Anomeric Effect on an Electronic Scale: The Electron Density of1,4-Dioxane and trans-2,5-Dichloro-1,4-dioxane. J. Am. Chem. Soc.1991, 113, 9148–9154. DOI: 10.1021/ja00024a020.

[c] Olejniczak, A.;Katrusiak, A.; Vij, A. Halogen⋯OxygenAggregation and Disorder Modes in Pressure Frozen XCF2CF2X : 1,4-Dioxane(X = Br,I) Complexes. CrystEngComm 2009, 11, 1240–1244. DOI: 10.1039/b822832a.

>>NMP

N-甲基吡咯烷酮（NMP, N-Methylpyrrolidone, CAS: 872-50-4,CCDC: 131916）

Müller, G.; Lutz, M.; Harder, S. Methyl GroupConformation-Determining Intermolecular C–H...O Hydrogen Bonds: Structure of N-Methyl-2-pyrrolidone.Acta Cryst. 1996, B52, 1014–1022. DOI: 10.1107/S0108768196008300.

>>DMPE

1,2-双(二甲基膦)乙烷（dmpe = 1,2-bis(dimethylphosphanyl)ethane,CAS: 23936-60-9, CCDC 1220933）

Bruckmann, J.; Krüger, C. ChelatingOrganophosphines: The Use of Comparative Structural Investigations to DetermineLigand Properties. J. Organomet. Chem. 1997, 536–537, 465–472.DOI: 10.1016/S0022-328X(96)06760-5.

>>丙烷

丙烷（C3H8,CAS: 74-98-6, CCDC: 103186）

Boese, R.; Weiss, H.-C.; Bläser, D. TheMelting Point Alternation in the Short-Chain n-Alkanes: Single-CrystalX-Ray Analyses of Propane at 30 K and of n-Butane to n-Nonane at90 K. Angew. Chem. Int. Ed. 1999, 38, 988–992. DOI: 10.1002/(SICI)1521-3773(19990401)38:7<988::AID-ANIE988>3.0.CO;2-0.

>>正丁烷

正丁烷（C4H10,n-butane, CAS: 106-97-8, CCDC: 103187）

Boese, R.; Weiss, H.-C.; Bläser, D. TheMelting Point Alternation in the Short-Chain n-Alkanes: Single-CrystalX-Ray Analyses of Propane at 30 K and of n-Butane to n-Nonane at90 K. Angew. Chem. Int. Ed. 1999, 38, 988–992. DOI: 10.1002/(SICI)1521-3773(19990401)38:7<988::AID-ANIE988>3.0.CO;2-0.

>>正戊烷

正戊烷（C5H12,n-pentane, CAS: 109-66-0, CCDC: 103188 [a], 1230888 , 2026696 [c], 2026696 [d]）

[a] Boese, R.; Weiss,H.-C.; Bläser, D. The Melting Point Alternation in the Short-Chain n-Alkanes:Single-Crystal X-Ray Analyses of Propane at 30 K and of n-Butane to n-Nonaneat 90 K. Angew. Chem. Int. Ed. 1999, 38, 988–992. DOI: 10.1002/(SICI)1521-3773(19990401)38:7<988::AID-ANIE988>3.0.CO;2-0.

Mathisen, H.;Norman, N.; Pedersen, B. F. The Crystal Structure of Lower Paraffins. IV.Refinement of the Crystal Structures of Pentane and Octane. Acta Chem.Scand. 1967, 21, 127. DOI: 10.3891/acta.chem.scand.21-0127.

[c] Liu, X.; Pulham, C.R. CCDC 2026696: Experimental Crystal Structure Determination. CSD Commun.2020, DOI: 10.5517/ccdc.csd.cc260y9h.

[d] Liu, X.; Pulham, C. R. Pressure-Induced Phase Separationof Miscible Liquids: 1 : 1 n-Pentane/iso-Pentane. CrystEngComm 2020,22, 8251–8255. DOI: 10.1039/d0ce01335h.

>>正己烷

正己烷（C6H14,n-hexane, CAS: 110-54-3, CCDC: 103189）

Boese, R.; Weiss, H.-C.; Bläser, D. TheMelting Point Alternation in the Short-Chain n-Alkanes: Single-CrystalX-Ray Analyses of Propane at 30 K and of n-Butane to n-Nonane at90 K. Angew. Chem. Int. Ed. 1999, 38, 988–992. DOI: 10.1002/(SICI)1521-3773(19990401)38:7<988::AID-ANIE988>3.0.CO;2-0.

>>正庚烷

正庚烷（C7H16,n-heptane, CAS: 142-82-5, CCDC: 103190）

Boese, R.; Weiss, H.-C.; Bläser, D. TheMelting Point Alternation in the Short-Chain n-Alkanes: Single-CrystalX-Ray Analyses of Propane at 30 K and of n-Butane to n-Nonane at90 K. Angew. Chem. Int. Ed. 1999, 38, 988–992. DOI: 10.1002/(SICI)1521-3773(19990401)38:7<988::AID-ANIE988>3.0.CO;2-0.

>>正辛烷

正辛烷（C8H18,n-octane, CAS: 111-65-9, CCDC: 103191 [a], 1225582 ）

[a] Boese, R.; Weiss,H.-C.; Bläser, D. The Melting Point Alternation in the Short-Chain n-Alkanes:Single-Crystal X-Ray Analyses of Propane at 30 K and of n-Butane to n-Nonaneat 90 K. Angew. Chem. Int. Ed. 1999, 38, 988–992. DOI: 10.1002/(SICI)1521-3773(19990401)38:7<988::AID-ANIE988>3.0.CO;2-0.

Mathisen, H.;Norman, N.; Pedersen, B. F. The Crystal Structure of Lower Paraffins. IV.Refinement of the Crystal Structures of Pentane and Octane. Acta Chem.Scand. 1967, 21, 127. DOI: 10.3891/acta.chem.scand.21-0127.

>>正壬烷

正壬烷（C9H20,n-nonane, CAS: 111-84-2, CCDC: 103192）

Boese, R.; Weiss, H.-C.; Bläser, D. TheMelting Point Alternation in the Short-Chain n-Alkanes: Single-CrystalX-Ray Analyses of Propane at 30 K and of n-Butane to n-Nonane at90 K. Angew. Chem. Int. Ed. 1999, 38, 988–992. DOI: 10.1002/(SICI)1521-3773(19990401)38:7<988::AID-ANIE988>3.0.CO;2-0.

>>环己烷

环己烷（cyclohexane,CAS: 110-82-7, CCDC: 1134558–1134559 [a], 1134560–1134561 , 1134562 [c], 1134563(cyclohexane-d12, deuteratedcyclohexane, CAS: 1735-17-7) [d], 1134564–1134565 [d], 2240539 [e]）

[a] Kahn, R.; Fourme,R.; André, D.; Renaud, M. Crystal Structure of Cyclohexane I and II. ActaCryst. 1973, B29, 131–138. DOI: 10.1107/S0567740873002074.

Green, J. R.;Wheeler, D. R. X-ray Investigation of Some Plastic Crystals II. Density ofVacancies in Cyclohexane, Cyclohexanol and dl-Camphene. Mol. Cryst. 1969,6, 13–21. DOI: 10.1080/15421406908082950.

[c] Murti, K. IndianJ. Phys. 1958, 32, 460.

[d] Wilding, N. B.;Crain, J.; Hatton, P. D.; Bushnell-Wye, G. Structural Studies of Cyclohexane IV.Acta Cryst. 1993, B49, 320–328. DOI: 10.1107/S0108768192007547.

[e] Bernès, S.; Camargo,S. Cyclohexane Plastic Phase I: Single-Crystal Diffraction Images and NewStructural Model. IUCrData 2023, 8, x230114. DOI: 10.1107/S2414314623001141.

>>氯甲烷

氯甲烷（MeCl, methylchloride, CAS: 74-87-3, CCDC: 1127210 [a], 957707–957710 ）

[a] Burbank, R. D. TheCrystal Structure of Methyl Chloride at -125°1. J. Am. Chem. Soc. 1953, 75, 1211–1214. DOI: 10.1021/ja01101a059.

Podsiadło, M.;Olejniczak, A.; Katrusiak, A. Halogen⋯Halogencontra C–H⋯HalogenInteractions. CrystEngComm 2014, 16, 8279–8285. DOI: 10.1039/c4ce00241e.

>>二氯甲烷

二氯甲烷（DCM,dichloromethane, CAS: 75-09-2, CCDC: 1137468 [a], 286332–286333 , 2265484 [c]）

[a] Kawaguchi, T.;Tanaka, K.; Takeuchi, T.; Watanabé, T. The Crystal Structure of MethyleneBichloride, CH2Cl2. Bull. Chem. Soc. Jpn. 1973,46, 62–66. DOI: 10.1246/bcsj.46.62.

Podsiadło, M.;Dziubek, K.; Katrusiak, A. In Situ High-Pressure Crystallization andCompression of Halogen Contacts in Dichloromethane. Acta Cryst. 2005,B61, 595–600. DOI: 10.1107/S0108768105017374.

[c] Yufit, D. CCDC2265484: Experimental Crystal Structure Determination. CSD Commun. 2023,DOI: 10.5517/ccdc.csd.cc2g1f43.

>>氯仿

氯仿/三氯甲烷（TCM, chloroform/trichloromethane, CAS: 67-66-3,CCDC: 1127158 [a], 687201–687202 , 741278 [c]）

[a] Fourme, R.; Renaud,M. C. R. Acad. Sci. Ser. C (Chim.) 1966, 263, 69.

Dziubek, K. F.;Katrusiak, A. Polar Symmetry in New High-Pressure Phases of Chloroform andBromoform. J. Phys. Chem. B 2008, 112, 12001–12009. DOI: 10.1021/jp8020134.

[c] Yufit, D. S.;Howard, J. A. K. Low-Melting Molecular Complexes of Chloroform. CrystEngComm2010, 12, 737–741. DOI: 10.1039/b914851e.

>>四氯化碳

四氯化碳（CTC, CCl4,carbon tetrachloride, CAS: 56-23-5, CCDC: 1120369 [a], 1120370–1120371 , 1120372–1120374 [c], 1120375 [d], 1120376 [e]）

[a] Piermarini, G. J.;Braun, A. B. Crystal and Molecular Structure of CCl4 III: A HighPressure Polymorph at 10 Kbar. J. Chem. Phys. 1973, 58,1974–1982. DOI: 10.1063/1.1679460.

Weir, C. E.;Piermarini, G. J.; Block, S. Crystallography of Some High‐Pressure Forms of C6H6,CS2, Br2, CCl4, and KNO3. J.Chem. Phys. 1969, 50, 2089–2093. DOI: 10.1063/1.1671338.

[c] Rudman, R.; Post, B.Polymorphism of the Crystalline Methylchloromethane Compounds. Mol. Cryst.1968, 5, 95–110. DOI: 10.1080/15421406808082932.

[d] Rudman, R.; Post, B.Carbon Tetrachloride: A New Crystalline Modification. Science 1966,154, 1009–1012. DOI: 10.1126/science.154.3752.1009.

[e] Coben, S.; Powers,R.; Rudman, R. Polymorphism of the Crystalline Methylchloromethane Compounds.VI. The Crystal and Molecular Structure of Ordered Carbon Tetrachloride. ActaCryst. 1979, B35, 1670–1674. DOI: 10.1107/S0567740879007366.

>>1,2-二氯乙烷

1,2-二氯乙烷（1,2-DCE, 1,2-dichloroethane, CAS: 107-06-2,CCDC: 1137465 [a], 1137466 , 111216 [c], 234633 [d]）

[a] Reed, T. B.; Lipscomb, W. N. The Crystal and Molecular Structure of 1,2-Dichloroethaneat -140° C. Acta Cryst. 1953, 6, 45–48. DOI: 10.1107/S0365110X53000090.

Milberg, M. E.; Lipscomb,W. N. The Crystal Structure of1,2-Dichloroethane at -50° C. Acta Cryst. 1951, 4, 369–373.DOI: 10.1107/S0365110X51001148.

[c] Boese, R.; Bläser,D.; Haumann, T. Crystal Structure of 1,2-Dichloroethane, C2H4Cl2.Z. Krist. Cryst. Mater. 1992, 198, 311–312. DOI: 10.1524/zkri.1992.198.14.311.

[d] Bujak, M.;Budzianowski, A.; Katrusiak, A. High-Pressure In-Situ Crystallization,Structure and Phase Transitions in 1,2-Dichloroethane. Z. Krist. Cryst.Mater. 2004, 219, 573–579. DOI: 10.1524/zkri.219.9.573.44041.

>>溴甲烷

溴甲烷（MeBr, methylbromide, CAS: 74-83-9, CCDC: 1209935 [a], 957711–957715 , ）

[a] Kawaguchik, T.;Hijikigawa, M.; Hayafuji, Y.; Ikeda, M.; Fukushima, R.; Tomiie, Y. The CrystalStructures of Methyl Bromide and Methyl Iodide. Bull. Chem. Soc. Jpn. 1973,46, 53–56. DOI: 10.1246/bcsj.46.53.

Podsiadło, M.;Olejniczak, A.; Katrusiak, A. Halogen⋯Halogencontra C–H⋯HalogenInteractions. CrystEngComm 2014, 16, 8279–8285. DOI: 10.1039/c4ce00241e.

>>二溴甲烷

二溴甲烷（CH2Br2, dibromomethane,CAS: 74-95-3, CCDC: 1137311 [a], 1137312 , 629806 [c]）

[a] Prystupa,D. A.; Torrie, B. H.; Powell, B. M.; Gerlach, P. N. Crystal Structures ofMethylene Bromide and Methylene Iodide. Mol. Phys. 1989, 68,835–851. DOI: 10.1080/00268978900102581.

Kawaguchi, T.;Wakabayashi, A.; Matsumoto, M.; Takeuchi, T.; Watanabe, T. The CrystalStructures of Methylene Dibromide and Methylene Diiodide. Bull. Chem. Soc. Jpn.1973, 46, 57–61. DOI: 10.1246/bcsj.46.57.

[c] Podsiadło, M.;Dziubek, K.; Szafrański, M.; Katrusiak, A. Molecular Interactions inCrystalline Dibromomethane and Diiodomethane, And the Stabilities of TheirHigh-Pressure and Low-Temperature Phases. Acta Cryst. 2006, B62,1090–1098. DOI: 10.1107/S0108768106034963.

>>溴仿

溴仿/三溴甲烷（CHBr3, bromoform/tribromomethane, CAS: 75-25-2,CCDC: 1115418 [a], 1115419–1115422 , 687203–687204 [c], 2264131 [d]）

[a] Kawaguchi, T.;Takashina, K.; Tanaka, T.; Watanabé, T. The Crystal Structure of Bromoform,CHBr3. Acta Cryst. 1972, B28, 967–972. DOI: 10.1107/S0567740872003486.

Myers, R.; Torrie,B. H.; Powell, B. M. Crystal Structures of Solid Bromoform. J. Chem. Phys.1983, 79, 1495–1504. DOI: 10.1063/1.445940.

[c] Dziubek, K. F.;Katrusiak, A. Polar Symmetry in New High-Pressure Phases of Chloroform andBromoform. J. Phys. Chem. B 2008, 112, 12001–12009. DOI: 10.1021/jp8020134.

[d] Yufit, D. CCDC2264131: Experimental Crystal Structure Determination. CSD Commun. 2023,DOI: 10.5517/ccdc.csd.cc2g00h0.

>>碘甲烷

碘甲烷（MeI, methyliodide, CAS: 74-88-4, CCDC: 1212206 [a], 603863 , 717992–717994 [c]）

[a] Kawaguchik, T.;Hijikigawa, M.; Hayafuji, Y.; Ikeda, M.; Fukushima, R.; Tomiie, Y. The CrystalStructures of Methyl Bromide and Methyl Iodide. Bull. Chem. Soc. Jpn. 1973,46, 53–56. DOI: 10.1246/bcsj.46.53.

Ibberson, R. M.;Prager, M. Temperature-Dependent Crystal Structure Analysis of Methyl Iodide byHigh-Resolution Neutron Powder Diffraction. Z. Kristallogr. 2007,222, 416–419. DOI: 10.1524/zkri.2007.222.8.416.

[c] Podsiadło, M.;Katrusiak, A. High-Pressure Crystal Structure of Methyl Iodide: MolecularAggregation in the Crystals of Halomethanes and Their Isostructural Relations. CrystEngComm2009, 11, 1951–1957. DOI: 10.1039/b903526e.

>>二碘甲烷

二碘甲烷（CH2I2, diiodomethane,CAS: 75-11-6, CCDC: 1141094–1141099 [a], 1141100 , 629807–629808 [c]）

[a] Prystupa,D. A.; Torrie, B. H.; Powell, B. M.; Gerlach, P. N. Crystal Structures ofMethylene Bromide and Methylene Iodide. Mol. Phys. 1989, 68,835–851. DOI: 10.1080/00268978900102581.

Kawaguchi, T.;Wakabayashi, A.; Matsumoto, M.; Takeuchi, T.; Watanabe, T. The CrystalStructures of Methylene Dibromide and Methylene Diiodide. Bull. Chem. Soc. Jpn.1973, 46, 57–61. DOI: 10.1246/bcsj.46.57.

[c] Podsiadło, M.;Dziubek, K.; Szafrański, M.; Katrusiak, A. Molecular Interactions inCrystalline Dibromomethane and Diiodomethane, And the Stabilities of TheirHigh-Pressure and Low-Temperature Phases. Acta Cryst. 2006, B62,1090–1098. DOI: 10.1107/S0108768106034963.

>>丙酮

丙酮（C3H6O, acetone, CAS: 67-64-1,CCDC: 118324–118328 [a], 157082 ）

[a] Allan, D. R.; Clark,S. J.; Ibberson, R. M.; Parsons, S.; Pulham, C. R.; Sawyer, L. The Influence ofPressure and Temperature on the Crystal Structure of Acetone. Chem. Commun.1999, 751–752. DOI: 10.1039/a900558g.

Huffman, J. C. CCDC157082: Experimental Crystal Structure Determination. CSD Commun. 2001,DOI: 10.5517/cc58g51.

>>二甲亚砜

二甲亚砜（DMSO, dimethylsulfoxide, CAS: 67-68-5, CAS: 1142632 [a], 1142633 , 285805–285806 [c], 703489–703491 [d], 1571260 [e]）

[a] Thomas, R.;Shoemaker, C. B.; Eriks, K. The Molecular and Crystal Structure of DimethylSulfoxide, (H3C)2SO. Acta Cryst. 1966, 21,12–20. DOI: 10.1107/S0365110X66002263.

Viswamitra, M. A.;Kannan, K. K. Molecular Dimensions and Crystal Structure of Dimethyl Sulphoxideat −60°C. Nature 1996, 209, 1016–1017. DOI: 10.1038/2091016a0.

[c] Ibberson, R. M. NeutronPowder Diffraction Studies of Dimethyl Sulfoxide. Acta Cryst. 2005,C61, o571–o573. DOI: 10.1107/S010827010502617X.

[d] Gajda, R.;Katrusiak, A. Electrostatic Matching versus Close-Packing Molecular Arrangementin Compressed Dimethyl Sulfoxide (DMSO) Polymorphs. J. Phys. Chem. B 2009,113, 2436–2442. DOI: 10.1021/jp808987k.

[e] Reuter, H. StructuralParameters of Dimethyl sulfoxide, DMSO, at 100 K, Based on a Redetermination byUse of High-Quality Single-Crystal X-ray Data. Acta Cryst. 2017, E73,1405–1408. DOI: 10.1107/S2056989017012464.

>>甲酸

甲酸（HCOOH, formic acid, CAS: 64-18-6, CCDC: 1159366 [a], 1159366 ,640128 [c]）

[a] Holtzberg, F.; Post, B.; Fankuchen, I. The CrystalStructure of Formic Acid. Acta Cryst. 1953, 6, 127–130. DOI: 10.1107/S0365110X53000478.

Nahringbauer, I. A Reinvestigation of the Structureof Formic Acid (at 98 K). Acta Cryst. 1978, B34, 315–318. DOI: 10.1107/S0567740878002940.

[c] Allan, D. R.; Clark, S. J. Impeded Dimer Formation inthe High-Pressure Crystal Structure of Formic Acid. Phys. Rev. Lett. 1999,82, 3464–3467. DOI: 10.1103/PhysRevLett.82.3464.

>>乙酸

乙酸（AcOH, aceticacid, CAS: 64-19-7, CCDC: 1100638 [a], 1100639–1100640 , 1100641 [c], 131006 [d], 1100645 [e], 251389 [f]）

[a] Jones, R. E.;Templeton, D. H. The Crystal Structure of Acetic Acid. Acta Cryst. 1958,11, 484–487. DOI: 10.1107/S0365110X58001341.

Nahringbauer, I. HydrogenBond Studies. 39. Reinvestigation of the Crystal Structure of Acetic Acid. ActaChem. Scand. 1970, 24, 453–462. DOI: 10.3891/acta.chem.scand.24-0453.

[c] Jönsson, P.-G. HydrogenBond Studies. XLIV. Neutron Diffraction Study of Acetic Acid. Acta Cryst.1971, B27, 893–898. DOI: 10.1107/S0567740871003224.

[d] Boese, R.; Bläser,D.; Latz, R.; Bäumen, A. Acetic Acid at 40K. Acta Cryst. 1999, C55,IUC9900001. DOI: 10.1107/S0108270199099862.

[e] Allan, D. R.; Clark,S. J. Comparison of the High-Pressure and Low-Temperature Structures of Ethanoland Acetic Acid. Phys. Rev. B 1999, 60, 6328. DOI: 10.1103/PhysRevB.60.6328.

[f] Dawson, A.; Allan,D. R.; Parsons, S.; Ruf, M. Use of a CCD Diffractometer in Crystal StructureDeterminations at High Pressure. J. Appl. Cryst. 2004, 37,410–416. DOI: 10.1107/S0021889804007149.

>>丙酸

丙酸（propanoicacid, CAS: 79-09-4, CCDC: 1238111–1238112 [a], 1238113–1238114 ）

[a] Strieter, F. J.;Templeton, D. H.; Scheuerman, R. F.; Sass, R. L. The Crystal Structure ofPropionic Acid. Acta Cryst. 1962, 15, 1233–1239. DOI: 10.1107/S0365110X62003278.

Allan, D. R.; Clark,S. J.; Parsons, S.; Ruf, M. A High-Pressure Structural Study of Propionic Acidand the Application of CCD Detectors in High-Pressure Single-Crystal X-rayDiffraction. J. Phys.: Condens. Matter 2000, 12, L613. DOI: 10.1088/0953-8984/12/39/101.

>>丁酸

丁酸（butyricacid, CAS: 107-92-6, CCDC: 1117370）

Strieter, F. J.; Templeton, D. H. CrystalStructure of Butyric Acid. Acta Cryst. 1962, 15, 1240–1244.DOI: 10.1107/S0365110X6200328X.

>>戊酸

戊酸（valericacid, CAS: 109-52-4, CCDC: 1279636）

Scheuerman, R. F.; Sass, R. L. The CrystalStructure of Valeric Acid. Acta Cryst. 1962, 15, 1244–1247.DOI: 10.1107/S0365110X62003291.

>>己酸

己酸（hexanoicacid, CAS: 142-62-1, CCDC: 197245）

Bond, A. D. On the Crystal Structures andMelting Point Alternation of the n-Alkyl Carboxylic Acids. New J.Chem. 2004, 28, 104–114. DOI: 10.1039/b307208h.

>>庚酸

庚酸（heptanoicacid, CAS: 111-14-8, CCDC: 197246）

Bond, A. D. On the Crystal Structures andMelting Point Alternation of the n-Alkyl Carboxylic Acids. New J.Chem. 2004, 28, 104–114. DOI: 10.1039/b307208h.

>>辛酸

辛酸（n-caprylic acid, CAS: 124-07-2, CCDC: 197247）

Bond, A. D. On the Crystal Structures andMelting Point Alternation of the n-Alkyl Carboxylic Acids. New J.Chem. 2004, 28, 104–114. DOI: 10.1039/b307208h.

>>壬酸

壬酸（nonanoicacid, CAS: 112-05-0, CCDC: 197248）

Bond, A. D. On the Crystal Structures andMelting Point Alternation of the n-Alkyl Carboxylic Acids. New J.Chem. 2004, 28, 104–114. DOI: 10.1039/b307208h.

>>癸酸

癸酸（decanoicacid, CAS: 334-48-5, CCDC: 197249 [a], 738369 ）

[a] Bond, A. D. On theCrystal Structures and Melting Point Alternation of the n-AlkylCarboxylic Acids. New J. Chem. 2004, 28, 104–114. DOI: 10.1039/b307208h.

Moreno-Calvo, E.;Gbabode, G.; Cordobilla, R.; Calvet, T.; Cuevas-Diarte, M. A.; Negrier, P.; Mondieig,D. Competing Intermolecular Interactions in the High‐Temperature Solid Phasesof Even Saturated Carboxylic Acids (C10H19O2Hto C20H39O2H). Chem. Eur. J. 2009,15, 13141–13149. DOI: 10.1002/chem.200901831.

>>磷酸

磷酸（H3PO4, Phosphoric acid, CAS: 7664-38-2, CCDC: 1578418–1578446）

Bull, C. L.; Funnell, N. P.; Pulham, C. R.;Marshall, W. G.; Allan, D. R. A New High-Pressure Polymorph of Phosphoric Acid.Acta Cryst. 2017, B73, 1068–1074. DOI: 10.1107/S205252061701441X.

>>次磷酸

次磷酸（H3PO2, Hypophosphorus acid, CAS: 6303-21-5, CCD: 2060992–2060999）

Nastran, M.; Stöger, B. The Order/DisorderPhase Transition of Hypophosphorous Acid H3PO2. Z.Kristallogr. 2021, 236, 163–172. DOI: 10.1515/zkri-2021-2014.

>>硝酸

硝酸（HNO3, nitricacid, CAS: 7697-37-2, CCDC: 754934–754936）

Allan, D. R.; Marshall,W. G.; Francis, D. J.; Oswald, I. D. H.; Pulham, C. R.; Spanswick, C. TheCrystal Structures of the Low-Temperature and High-Pressure Polymorphs ofNitric Acid. Dalton Trans. 2010, 39, 3736–3743. DOI: 10.1039/b923975h.

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