Information card for entry 2212053

Structure parameters

• Chemical name: Sodium 3,5-dinitropyridin-4-olate dihydrate
• Formula: C5 H6 N3 Na O7
• Calculated formula: C5 H6 N3 Na O7
• SMILES: c1([O-])c(cncc1N(=O)=O)N(=O)=O.[Na+].O.O
• Title of publication: Sodium 3,5-dinitropyridin-4-olate dihydrate
• Authors of publication: Fan, Rong; Li, Dong-Dong; She, Jiang-Bo; Zhang, Guo-Fang; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m321 - m322
• a: 3.6392 ± 0.0005 Å
• b: 14.446 ± 0.002 Å
• c: 8.859 ± 0.001 Å
• α: 90°
• β: 98.876 ± 0.001°
• γ: 90°
• Cell volume: 460.16 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes