Information card for entry 2223587

Structure parameters

• Chemical name: 2-Cyanoanilinium bromide
• Formula: C7 H7 Br N2
• Calculated formula: C7 H7 Br N2
• SMILES: [Br-].[NH3+]c1ccccc1C#N
• Title of publication: 2-Cyanoanilinium bromide
• Authors of publication: Zhang, Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2407
• a: 5.7844 ± 0.0012 Å
• b: 15.896 ± 0.003 Å
• c: 8.4882 ± 0.0017 Å
• α: 90°
• β: 92.72 ± 0.03°
• γ: 90°
• Cell volume: 779.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0503
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes