Information card for entry 2231556

Structure parameters

• Chemical name: 1-Methyl-4-(4-nitrobenzoyl)pyridinium perchlorate
• Formula: C13 H11 Cl N2 O7
• Calculated formula: C13 H11 Cl N2 O7
• SMILES: O=N(=O)c1ccc(cc1)C(=O)c1cc[n+](cc1)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: 1-Methyl-4-(4-nitrobenzoyl)pyridinium perchlorate
• Authors of publication: Gruber, Tobias; Eissmann, Frank; Weber, Edwin; Schüürmann, Gerrit
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2542 - o2543
• a: 7.924 ± 0.0003 Å
• b: 7.98 ± 0.0003 Å
• c: 12.635 ± 0.0006 Å
• α: 105.98 ± 0.002°
• β: 104.119 ± 0.001°
• γ: 99.138 ± 0.001°
• Cell volume: 722.67 ± 0.05 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes