Information card for entry 2239273

Structure parameters

• Chemical name: 2-Methyl-4-nitropyridine <i>N</i>-oxide
• Formula: C6 H6 N2 O3
• Calculated formula: C6 H6 N2 O3
• SMILES: O=N(=O)c1ccn(c(c1)C)=O
• Title of publication: Redetermination of 2-methyl-4-nitropyridine <i>N</i>-oxide
• Authors of publication: Peukert, Max; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o426 - o427
• a: 8.6775 ± 0.0007 Å
• b: 12.4069 ± 0.001 Å
• c: 6.1995 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 667.44 ± 0.09 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes