Information card for entry 2206400

Structure parameters

• Chemical name: 1-Benzyl-3-(2-phenethyl)benzimidazolium bromide monohydrate
• Formula: C22 H22 Br N2 O
• Calculated formula: C22 H22 Br N2 O
• SMILES: n1(c2ccccc2[n+](c1)Cc1ccccc1)CCc1ccccc1.O.[Br-]
• Title of publication: 1-Benzyl-3-(2-phenethyl)benzimidazolium bromide monohydrate
• Authors of publication: Mehmet Akkurt; Selvi Karaca; Hasan Küçükbay; Ersin Orhan; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2452 - o2454
• a: 9.2334 ± 0.0009 Å
• b: 9.3684 ± 0.001 Å
• c: 11.3028 ± 0.0012 Å
• α: 99.895 ± 0.008°
• β: 90.607 ± 0.008°
• γ: 95.637 ± 0.008°
• Cell volume: 958.14 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0394
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No