2-三氟甲基-1H-苯并咪唑-3-鎓四氟硼酸盐-2-三氟甲基-1H-苯并咪唑-水（1/1/1）
2-Trifluoro-methyl-1H-benzimidazol-3-ium tetra-fluoro-borate-2-trifluoro-methyl-1H-benzimidazole-water (1/1/1).
作者信息
Liu Ming-Liang
机构信息
Ordered Matter Science Research Center, Southeast University, Nanjing 211189, People's Republic of China.
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2012 Apr 1;68(Pt 4):o1076. doi: 10.1107/S1600536812010847. Epub 2012 Mar 17.
The asymmetric unit of the title compound, C(8)H(6)F(3)N(2) (+)·BF(4) (-)·C(8)H(5)F(3)N(2)·H(2)O, consists of two 2-trifluoro-methyl-benzimidazole mol-ecules, each of which is protonated on a 50% basis, one tetra-fluoro-borate anion and a water mol-ecule. The two 2-trifluoromethylbenzimidazole mol-ecules thus exist as half-neutral half-cation entities. They are linked by N-H⋯N hydrogen bonds involving the half-occupancy hydrogens in each mol-ecule. The F atoms of one of the trifluoro-methyl groups are disordered over two sets of sites [in a 0.518 (14):0.482 (14) ratio], as are the F atoms of the tetra-fluoroborate anion [0.507 (14):0.493 (14) ratio]. The water mol-ecule is linked to one of the 2-trifluoro-methyl-benzimidazole mol-ecules via an N-H⋯O hydrogen bond.
标题化合物C₈H₆F₃N₂⁺·BF₄⁻·C₈H₅F₃N₂·H₂O的不对称单元由两个2-三氟甲基苯并咪唑分子（每个分子50%质子化）、一个四氟硼酸根阴离子和一个水分子组成。两个2-三氟甲基苯并咪唑分子因此以半中性半阳离子实体形式存在。它们通过涉及每个分子中半占据氢的N—H⋯N氢键相连。其中一个三氟甲基的F原子在两组位置上无序分布[比例为0.518 (14):0.482 (14)]，四氟硼酸根阴离子的F原子也是如此[比例为0.507 (14):0.493 (14)]。水分子通过N—H⋯O氢键与其中一个2-三氟甲基苯并咪唑分子相连。
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