Information card for entry 2235161

Structure parameters

• Chemical name: 4-Cyanopyridinium bromide
• Formula: C6 H5 Br N2
• Calculated formula: C6 H5 Br N2
• SMILES: [Br-].[nH+]1ccc(cc1)C#N
• Title of publication: 4-Cyanopyridinium bromide
• Authors of publication: Zheng, Wen-Ni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1825
• a: 7.3918 ± 0.0005 Å
• b: 12.2587 ± 0.0004 Å
• c: 8.1671 ± 0.0003 Å
• α: 90°
• β: 111.72 ± 0.001°
• γ: 90°
• Cell volume: 687.51 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes