1,3 - 双 -（4 - 甲基 - 苄基）- 1H - 1,3 - 苯并咪唑 - 3 - 鎓溴化物一水合物的晶体结构
Crystal structure of 1,3-bis-(4-methyl-benz-yl)-1H-1,3-benzimidazol-3-ium bromide monohydrate.
作者信息
Çelikesir Sevim Türktekin, Çelik Ömer, Akkoç Senem, İlhan İlhan Özer, Gök Yetkin, Akkurt Mehmet
机构信息
Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey.
Department of Physics, Faculty of Education, Dicle University, 21280, Diyarbakir, Turkey, and, Science and Technology Application and Research Center, Dicle University, 21280, Diyarbakir, Turkey.
出版信息
Acta Crystallogr E Crystallogr Commun. 2015 Jan 1;71(Pt 1):o10-1. doi: 10.1107/S2056989014025857.
In the title hydrated symetrically substituted 1,3-bis-(4-methyl-benz-yl)benzimidazolium salt, C23H23N2 (+)·Br(-)·H2O, the dihedral angles between the benzimidazole ring system (r.m.s. deviation = 0.003 Å) and the pendant benzene rings are 73.18 (16) and 77.52 (16)°. Both benzene rings lie to the same side of the benzimidazole ring system, giving the cation an overall U-shape. In the crystal, the cation is linked to the water mol-ecule by a short C-H⋯O hydrogen bond and the water mol-ecule forms O-H⋯Br hydrogen bonds. Together, these inter-actions lead to [010] chains. The packing is consolidated by C-H⋯Br hydrogen bonds and aromatic π-π stacking inter-actions [centroid-centroid distances = 3.5401 (17) and 3.8815 (18) Å], generating a three-dimensional network.
在标题化合物水合对称取代的1,3-双（4-甲基苄基）苯并咪唑鎓盐C₂₃H₂₃N₂⁺·Br⁻·H₂O中，苯并咪唑环系（均方根偏差 = 0.003 Å）与悬垂苯环之间的二面角分别为73.18（16）°和77.52（16）°。两个苯环位于苯并咪唑环系的同一侧，使阳离子呈整体U形。在晶体中，阳离子通过短的C—H⋯O氢键与水分子相连，水分子形成O—H⋯Br氢键。这些相互作用共同导致形成[010]链。堆积通过C—H⋯Br氢键和芳香π-π堆积相互作用[质心-质心距离 = 3.5401（17）和3.8815（18）Å]得以巩固，形成三维网络。
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