{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["68(Pt 4)"],"submitter":["Haque RA"],"pubmed_abstract":["In the title hydrated mol-ecular salt, C(38)H(52)N(4) (2+)·2Br(-)·H(2)O, the central benzene ring of the dication makes dihedral angles of 89.47 (13) and 72.69 (12)° with the pendant benzimidazol-3-ium rings. The conformations of the octyl side chains are completely different. In the crystal, the components are linked by O-H⋯Br, C-H⋯Br and C-H⋯O hydrogen bonds into a two-dimensional network lying parallel to the ac plane. Aromatic π-π stacking inter-actions are also observed [shortest centroid-to-centroid separation = 3.5047 (16) Å]."],"journal":["Acta crystallographica. Section E, Structure reports online"],"pagination":["o924-5"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC3343909"],"repository":["biostudies-literature"],"pubmed_title":["3,3'-[1,2-Phenyl-enebis(methyl-ene)]bis-(1-octylbenzimidazolium) dibromide monohydrate."],"pmcid":["PMC3343909"],"pubmed_authors":["Fun HK","Haque RA","Iqbal MA","Arshad S"],"additional_accession":[]},"is_claimable":false,"name":"3,3'-[1,2-Phenyl-enebis(methyl-ene)]bis-(1-octylbenzimidazolium) dibromide monohydrate.","description":"In the title hydrated mol-ecular salt, C(38)H(52)N(4) (2+)·2Br(-)·H(2)O, the central benzene ring of the dication makes dihedral angles of 89.47 (13) and 72.69 (12)° with the pendant benzimidazol-3-ium rings. The conformations of the octyl side chains are completely different. In the crystal, the components are linked by O-H⋯Br, C-H⋯Br and C-H⋯O hydrogen bonds into a two-dimensional network lying parallel to the ac plane. Aromatic π-π stacking inter-actions are also observed [shortest centroid-to-centroid separation = 3.5047 (16) Å].","dates":{"release":"2012-01-01T00:00:00Z","publication":"2012 Apr","modification":"2025-04-04T09:11:49.91Z","creation":"2019-03-27T00:53:03Z"},"accession":"S-EPMC3343909","cross_references":{"pubmed":["22589990"],"doi":["10.1107/S1600536812008331"]}}