Information card for entry 2239705

Structure parameters

• Chemical name: 3-Cyano-<i>N</i>-methylpyridinium perchlorate
• Formula: C7 H7 Cl N2 O4
• Calculated formula: C7 H7 Cl N2 O4
• SMILES: [n+]1(C)cc(ccc1)C#N.Cl(=O)(=O)(=O)[O-]
• Title of publication: 3-Cyano-1-methylpyridinium nitrate
• Authors of publication: McCormick, Cameron A.; Nguyen, Vu D.; Koplitz, Lynn V.; Mague, Joel T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o811
• a: 8.149 ± 0.0007 Å
• b: 7.7338 ± 0.0007 Å
• c: 14.5297 ± 0.0013 Å
• α: 90°
• β: 97.522 ± 0.001°
• γ: 90°
• Cell volume: 907.82 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0342
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes