Information card for entry 2219414

Structure parameters

• Chemical name: 3,5-Dinitropyridin-4(1<i>H</i>)-one monohydrate
• Formula: C5 H5 N3 O6
• Calculated formula: C5 H5 N3 O6
• Title of publication: 3,5-Dinitropyridin-4(1<i>H</i>)-one monohydrate
• Authors of publication: Li, Ying; Li, Ping; Zhou, Qiu-Ping; Zhang, Guo-Fang; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1701
• a: 21.728 ± 0.002 Å
• b: 21.654 ± 0.002 Å
• c: 6.5713 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3091.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes