{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["71(Pt 1)"],"submitter":["Celikesir ST"],"pubmed_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."],"journal":["Acta crystallographica. Section E, Crystallographic communications"],"pagination":["o10-1"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC4331869"],"repository":["biostudies-literature"],"pubmed_title":["Crystal structure of 1,3-bis-(4-methyl-benz-yl)-1H-1,3-benzimidazol-3-ium bromide monohydrate."],"pmcid":["PMC4331869"],"pubmed_authors":["Gok Y","Akkurt M","Celik O","Akkoc S","Celikesir ST","Ilhan IO"],"additional_accession":[]},"is_claimable":false,"name":"Crystal structure of 1,3-bis-(4-methyl-benz-yl)-1H-1,3-benzimidazol-3-ium bromide monohydrate.","description":"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.","dates":{"release":"2015-01-01T00:00:00Z","publication":"2015 Jan","modification":"2024-10-19T10:51:09.231Z","creation":"2019-03-27T01:46:38Z"},"accession":"S-EPMC4331869","cross_references":{"pubmed":["25705478"],"doi":["10.1107/S2056989014025857"]}}