Information card for entry 8101954

Structure parameters

• Chemical name: 3,5-dinitro-2-pyridone
• Formula: C5 H3 N3 O5
• Calculated formula: C5 H3 N3 O5
• SMILES: [nH]1c(=O)c(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Crystal structure of 3,5-dinitro-2-pyridone, C~5~H~3~NO(NO~2~)~2~
• Authors of publication: Zhang, G.-F.; She, J.-B.; Dou, Y.-L.; Fan, R.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 2
• Pages of publication: 183 - 184
• a: 12.335 ± 0.004 Å
• b: 9.636 ± 0.003 Å
• c: 5.738 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 682 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No