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Updated: Apr 17, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Crystal structure of 1,3-bis-(4-methyl-benz-yl)-1H-1,3-benzimidazol-3-ium bromide monohydrate
Sevim Türktekin Çelikesir1, Ömer Çelik2, Senem Akkoç3
1Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey.
Abstract:
In the title hydrated symetrically substituted 1,3-bis-(4-methyl-benz-yl)benzimidazolium salt, C23H23N2 (+)·Br(-)·H2O, the dihedral angles between the benzimidazole ring system (r.m.s. deviation = 0.003 Å) and the pendant benzene rings are 73.18 (16) and 77.52 (16)°. Both benzene rings lie to the same side of the benzimidazole ring system, giving the cation an overall U-shape. In the crystal, the cation is linked to the water mol-ecule by a short C-H⋯O hydrogen bond and the water mol-ecule forms O-H⋯Br hydrogen bonds. Together, these inter-actions lead to [010] chains. The packing is consolidated by C-H⋯Br hydrogen bonds and aromatic π-π stacking inter-actions [centroid-centroid distances = 3.5401 (17) and 3.8815 (18) Å], generating a three-dimensional network.
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