Information card for entry 2241244

Structure parameters

• Chemical name: 2-Cyano-1-methylpyridinium perchlorate
• Formula: C7 H7 Cl N2 O4
• Calculated formula: C7 H7 Cl N2 O4
• SMILES: [n+]1(C)c(cccc1)C#N.Cl(=O)(=O)(=O)[O-]
• Title of publication: Crystal structure of 2-cyano-1-methylpyridinium perchlorate
• Authors of publication: Nguyen, Vu D.; McCormick, Cameron A.; Mague, Joel T.; Koplitz, Lynn V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o852 - o853
• a: 8.0112 ± 0.0012 Å
• b: 7.7011 ± 0.0012 Å
• c: 14.742 ± 0.002 Å
• α: 90°
• β: 90.982 ± 0.002°
• γ: 90°
• Cell volume: 909.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes