Information card for entry 2217150

Structure parameters

• Chemical name: 3-Allyl-1-(3-cyanophenylmethylene)-2-methyl-1H-benzoimidazol-3-ium bromide monohydrate
• Formula: C19 H20 Br N3 O
• Calculated formula: C19 H20 Br N3 O
• SMILES: n1(c2c([n+](c1C)CC=C)cccc2)Cc1cc(ccc1)C#N.O.[Br-]
• Title of publication: 3-Allyl-1-(3-cyanophenylmethylene)-2-methyl-1<i>H</i>-benzoimidazol-3-ium bromide monohydrate
• Authors of publication: Xu, Xiong-Bin; Fu, Rong; Ye, Qiong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o109 - o109
• a: 13.4291 ± 0.0018 Å
• b: 15.649 ± 0.0017 Å
• c: 9.0335 ± 0.0014 Å
• α: 90 ± 0.01°
• β: 104.048 ± 0.008°
• γ: 90 ± 0.003°
• Cell volume: 1841.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes