Information card for entry 2011045

Structure parameters

• Chemical name: 3,5-diamino-4-nitropyridine N-oxide monohydrate
• Formula: C5 H8 N4 O4
• Calculated formula: C5 H8 N4 O4
• SMILES: n1(cc(c(c(c1)N)N(=O)=O)N)=O.O
• Title of publication: 3,5-Difluoro-4-nitropyridine <i>N</i>-oxide and 3,5-diamino-4-nitropyridine <i>N</i>-oxide monohydrate
• Authors of publication: Batsanov, Andrei S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: e269 - e270
• a: 7 ± 0.001 Å
• b: 13.123 ± 0.001 Å
• c: 8.263 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 759.05 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes