2-[3-(1H-Benzimidazol-2-yl)prop-yl]-1H-benzimidazol-3-ium 3,4,5-tri-hydroxy-benzoate-1,3-bis-(1H-benzimidazol-2-yl)propane-ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral mol-ecule and a solvent

2-[3-(1H-苯并咪唑-2-基)丙基]-1H-苯并咪唑-3-鎓 3,4,5-三羟基苯甲酸酯-1,3-双-(1H-苯并咪唑-2-基)丙烷-乙酸乙酯 (2/1/2.94):盐、中性分子和溶剂之间的共结晶

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Abstract

The chemical formula of the title compound, 2C(17)H(17)N(4) (+)·2C(7)H(5)O(5) (-)·C(17)H(16)N(4)·2.94C(4)H(8)O(2), was established by X-ray diffraction of a single-crystal obtained by reacting 1,3-bis-(benzimidazol-2-yl)propane (L) and gallic acid (HGal) in ethyl acetate. The mol-ecular structure can be described as a salt (HL)(+)(Gal)(-) co-crystallized with a mol-ecule L, with a stoichiometric relation of 2:1. Moreover, large voids in the crystal are filled with ethyl acetate, the amount of which was estimated by using a solvent mask during structure refinement, affording the chemical formula (HL (+)·Gal(-))(2)·L·(C(4)H(8)O(2))(2.94). The arrangement of components in the crystal is driven by O-H⋯O, N-H⋯O and O-H⋯N hydrogen bonds rather than by π-π or C-H⋯π inter-actions. In the crystal, mol-ecules and ions shape the boundary of cylindrical tunnels parallel to [100] via R (rings) and D (discrete) supra-molecular motifs. These voids, which account for about 28% of the unit-cell volume, contain disordered solvent mol-ecules.

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