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★声明：本文仅代表个人观点，笔者学识有限，资料整理过程中难免存在疏漏谬误，请不吝指正。 如需在论文中致谢笔者，请添加以下内容： We appreciate the help of freelancer DJ_Tokyo in the crystal dataprocess and structure solution and refinement. 晶体结构中意料之外成分引入案例2 最近，有小伙伴找笔者帮忙解析结构，结果发过去后，对方反馈问题，如图1所示。 ▲图1 问题反馈 对此，笔者解释如图2所示。 ▲图2 原因解释 然后对方阐明了其结构合成条件，就是将中性化合物A（保密起见黑色遮挡）和三(五氟苯基)硼 [1]（Bpfp₃, tris(perfluorophenyl)borane,CAS: 1109-15-5, CCDC [2]: 1856619）溶解在二氯甲烷 [3]（DCM,dichloromethane, CAS: 75-09-2, CCDC: 1137468 [3a], 286332–286333 [3b], 2265484 [3c]）、甲苯 [4]（Tol,toluene, CAS: 108-88-3, CCDC: 1273751 [4a], 1273752 [4b], 1273753 [4c], 725245 [4d], 1430464–1430470 [4e], 2377542 [4f]）和正己烷 [5]（C₆H₁₄,n-hexane, CAS: 110-54-3, CCDC: 103189）混合溶剂中进行单晶培养，所以硼上不应该有氮，并提供了文献案例提示硼上可能是水 [6]（H2O, water, CAS: 7732-18-5, CCDC: 2080050–2080051）。 ▲图3 反馈 于是将硼上的氮改为氧，并加上两个氢原子。 对方提供的结构如图4所示（晶体结构由Olex2 [7]呈现，平面结构由ChemBioDraw[8]绘制），是三(五氟苯基)硼和水络合物H₂O→Bpfp₃ [9]（CCDC:139331 [9a], 1204076 [9b]）的二水合物H₂O→Bpfp₃·2H₂O [10]（CCDC: 104294[10a], 817745 [10b], 2292245 [10c], 2292245 [10d]）。 ▲图4 H₂O→Bpfp₃·2H₂O结构 由此分析原因，虽然所用反应物和溶剂没有涉及水，那么显然是环境中的水进入体系中与Bpfp₃络合形成了H₂O→Bpfp₃。 相关阅读： 参考文献 [1] Johnstone, T. 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