Information card for entry 2235842

Structure parameters

• Chemical name: 4-Cyano-1-methylpyridinium bromide
• Formula: C7 H7 Br N2
• Calculated formula: C7 H7 Br N2
• SMILES: [Br-].[n+]1(C)ccc(cc1)C#N
• Title of publication: 4-Cyano-1-methylpyridinium bromide
• Authors of publication: Kammer, Michael N.; Mague, Joel T.; Koplitz, Lynn V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2409
• a: 4.5447 ± 0.0016 Å
• b: 11.285 ± 0.004 Å
• c: 15.551 ± 0.006 Å
• α: 90°
• β: 96.455 ± 0.005°
• γ: 90°
• Cell volume: 792.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0298
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes