2-[3-(1H-Benzimidazol-2-yl)prop-yl]-1H-benzimidazol-3-ium 3,4,5-tri-hydroxy-benzoate trihydrate

Area of Science:

• Crystal Engineering
• Supramolecular Chemistry
• Organic Chemistry

Background:

• Understanding the crystallization behavior of organic salts is crucial for designing materials with specific properties.
• Benzimidazole derivatives and gallic acid are important organic building blocks with diverse applications.

Purpose of the Study:

• To characterize the crystal structure and intermolecular interactions of a novel organic trihydrate salt.
• To investigate the role of cation conformation and hydrogen bonding in the crystal packing.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the crystal structure.
• Analysis of cation conformations (gauche vs. trans) and hydrogen bonding networks.

Main Results:

• The organic trihydrate salt, (HL)⁺(Gal)^-·3H₂O, crystallizes with two formula units per asymmetric unit.
• Cations exhibit both bent (gauche conformation) and linear (trans conformation) structures, forming independent herringbone layers.
• Efficient π-π interactions between benzimidazole moieties and extensive hydrogen bonding contribute to crystal cohesion.

Conclusions:

• The crystal structure is stabilized by a combination of π-π stacking and a robust hydrogen bond network involving cations, anions, and water molecules.
• The observed conformational flexibility of the cation influences the overall crystal packing and intermolecular interactions.