Information card for entry 2235995

Structure parameters

• Chemical name: 4-Cyano-1-methylpyridinium iodide
• Formula: C7 H7 I N2
• Calculated formula: C7 H7 I N2
• SMILES: [I-].[n+]1(C)ccc(cc1)C#N
• Title of publication: 4-Cyano-1-methylpyridinium iodide
• Authors of publication: 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: 8
• Pages of publication: o2514
• a: 5.0734 ± 0.0003 Å
• b: 11.4528 ± 0.0007 Å
• c: 15.0751 ± 0.0009 Å
• α: 90°
• β: 99.679 ± 0.001°
• γ: 90°
• Cell volume: 863.46 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes