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

The chemical formula of the title compound, 2C H N ·2C H O ·C H N ·2.94C H O , was established by X-ray diffraction of a single-crystal obtained by reacting 1,3-bis-(benzimidazol-2-yl)propane ( ) and gallic acid (HGal) in ethyl acetate. The mol-ecular structure can be described as a salt (H ) (Gal)...

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Veröffentlicht in:Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2023-05, Vol.79 (Pt 6), p.562
Hauptverfasser: Palacios Rodríguez, José Carlos, Mendoza, Angel, Sosa Rivadeneyra, Martha, Bernès, Sylvain
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container_issue Pt 6
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container_title Acta crystallographica. Section E, Crystallographic communications
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creator Palacios Rodríguez, José Carlos
Mendoza, Angel
Sosa Rivadeneyra, Martha
Bernès, Sylvain
description The chemical formula of the title compound, 2C H N ·2C H O ·C H N ·2.94C H O , was established by X-ray diffraction of a single-crystal obtained by reacting 1,3-bis-(benzimidazol-2-yl)propane ( ) and gallic acid (HGal) in ethyl acetate. The mol-ecular structure can be described as a salt (H ) (Gal) co-crystallized with a mol-ecule , 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 (H ·Gal ) · ·(C H O ) . 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] (rings) and (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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title 2-[3-(1 H -Benzimidazol-2-yl)prop-yl]-1 H -benzimidazol-3-ium 3,4,5-tri-hydroxy-benzoate-1,3-bis-(1 H -benzimidazol-2-yl)propane-ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral mol-ecule and a solvent
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