Information card for entry 2223319

Structure parameters

• Chemical name: 3-Cyanoanilinium bromide
• Formula: C7 H7 Br N2
• Calculated formula: C7 H7 Br N2
• SMILES: [NH3+]c1cc(ccc1)C#N.[Br-]
• Title of publication: 3-Cyanoanilinium bromide
• Authors of publication: Wang, Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2396
• a: 4.6396 ± 0.0009 Å
• b: 6.1757 ± 0.0012 Å
• c: 13.542 ± 0.003 Å
• α: 93.07 ± 0.03°
• β: 96.22 ± 0.03°
• γ: 97.33 ± 0.03°
• Cell volume: 381.69 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes