Information card for entry 2236406

Structure parameters

• Chemical name: 4-Cyanoanilinium bromide
• Formula: C7 H7 Br N2
• Calculated formula: C7 H7 Br N2
• SMILES: [Br-].[NH3+]c1ccc(cc1)C#N
• Title of publication: 4-Cyanoanilinium bromide
• Authors of publication: Vumbaco, David J.; Kammer, Michael N.; Koplitz, Lynn V.; Mague, Joel T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2884
• a: 4.3102 ± 0.001 Å
• b: 6.1076 ± 0.0013 Å
• c: 14.51 ± 0.003 Å
• α: 91.719 ± 0.003°
• β: 93.29 ± 0.003°
• γ: 101.428 ± 0.003°
• Cell volume: 373.45 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0214
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes