Information card for entry 7233811

Structure parameters

• Common name: 3-methyl-4-nitropyridineN-oxide
• Formula: C6 H6 N2 O3
• Calculated formula: C6 H6 N2 O3
• SMILES: n1(cc(c(cc1)N(=O)=O)C)=O
• Title of publication: Anomalous compression of a weakly CH...O bonded nonlinear optical molecular crystal
• Authors of publication: Weizhao Cai; Jiangang He; Wei Li; Andrzej Katrusiak
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 6471 - 6476
• a: 20.343 ± 0.002 Å
• b: 6.001 ± 0.004 Å
• c: 4.9855 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 608.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 1580000 kPa
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No