Information card for entry 2217045

Structure parameters

• Chemical name: 3-Allyl-1-(2-cyanobenzyl)-2-methylbenzimidazol-3-ium bromide
• Formula: C19 H18 Br N3
• Calculated formula: C19 H18 Br N3
• SMILES: [Br-].N#Cc1ccccc1C[n+]1c(n(CC=C)c2ccccc12)C
• Title of publication: 3-Allyl-1-(2-cyanobenzyl)-2-methylbenzimidazol-3-ium bromide
• Authors of publication: Xu, Xiong-Bin; Ye, Qiong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o23 - o23
• a: 9.123 ± 0.005 Å
• b: 10.1 ± 0.004 Å
• c: 10.52 ± 0.004 Å
• α: 98.924 ± 0.002°
• β: 108.49 ± 0.018°
• γ: 102.851 ± 0.011°
• Cell volume: 869.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes