Information card for entry 2016004

Structure parameters

• Common name: violuric acid monohydrate
• Chemical name: pyrimidine-2,4,5,6(1H,3H)-tetrone 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 second polymorph with more extensive hydrogen bonding
• Authors of publication: Guille, Kathy; Harrington, Ross W.; Clegg, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o327 - o329
• a: 7.862 ± 0.005 Å
• b: 8.869 ± 0.005 Å
• c: 9.479 ± 0.005 Å
• α: 90°
• β: 100.25 ± 0.03°
• γ: 90°
• Cell volume: 650.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No