Information card for entry 2207159

Structure parameters

• Common name: Violuric acid monohydrate
• Chemical name: Violuric acid monohydrate
• Formula: C4 H5 N3 O5
• Calculated formula: C4 H5 N3 O5
• SMILES: O=C1NC(=O)NC(=O)C1=NO.O
• Title of publication: Violuric acid monohydrate: a definitive redetermination at 150 K
• Authors of publication: Nichol, Gary S.; Clegg, William
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3788 - o3790
• a: 6.0754 ± 0.0011 Å
• b: 14.343 ± 0.003 Å
• c: 7.5288 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 656.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes