Information card for entry 2240716

Structure parameters

• Chemical name: 1,3-Bis(4-methylbenzyl)-1<i>H</i>-1,3-benzimidazol-3-ium bromide monohydrate
• Formula: C23 H25 Br N2 O
• Calculated formula: C23 H25 Br N2 O
• SMILES: [Br-].n1(c2c([n+](c1)Cc1ccc(cc1)C)cccc2)Cc1ccc(cc1)C.O
• Title of publication: Crystal structure of 1,3-bis(4-methylbenzyl)-1<i>H</i>-1,3-benzimidazol-3-ium bromide monohydrate
• Authors of publication: Çelikesir, Sevim Türktekin; Çelik, Ömer; Akkoç, Senem; İlhan, İlhan Özer; Gök, Yetkin; Akkurt, Mehmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: o10 - o11
• a: 9.3846 ± 0.0003 Å
• b: 9.7174 ± 0.0003 Å
• c: 12.5603 ± 0.0004 Å
• α: 76.405 ± 0.002°
• β: 84.739 ± 0.002°
• γ: 72.696 ± 0.002°
• Cell volume: 1062.65 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes