Information card for entry 2228593

Structure parameters

• Chemical name: 1,3-Bis[4-(methoxycarbonyl)benzyl]benzimidazolium bromide monohydrate
• Formula: C25 H25 Br N2 O5
• Calculated formula: C25 H25 Br N2 O5
• SMILES: [Br-].c1n(c2c(cccc2)[n+]1Cc1ccc(cc1)C(=O)OC)Cc1ccc(cc1)C(=O)OC.O
• Title of publication: 1,3-Bis[4-(methoxycarbonyl)benzyl]benzimidazolium bromide monohydrate
• Authors of publication: Huang, Hua-Rong; Wen-Jiao, Guo; Du, Zhi-Yun; Fang, Yan-Xiong; Zhang, Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3064
• a: 13.604 ± 0.002 Å
• b: 9.3537 ± 0.0016 Å
• c: 18.962 ± 0.003 Å
• α: 90°
• β: 107.006 ± 0.003°
• γ: 90°
• Cell volume: 2307.4 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes