2-Trifluoro-methyl-1H-benzimidazol-3-ium tetra-fluoro-borate-2-trifluoro-methyl-1H-benzimidazole-water (1/1/1).

ABSTRACT: 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.

SUBMITTER: Liu ML 

PROVIDER: S-EPMC3344031 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature