Information card for entry 2218335

Structure parameters

• Chemical name: 5-nitrouracil monohydrate
• Formula: C4 H5 N3 O5
• Calculated formula: C4 H5 N3 O5
• SMILES: O=C1NC=C(N(=O)=O)C(=O)N1.O
• Title of publication: A new polymorph of 5-nitrouracil monohydrate
• Authors of publication: Pereira Silva, P. S.; Domingos, S. R.; Ramos Silva, M.; Paixão, J. A.; Matos Beja, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1091
• a: 6.2799 ± 0.0001 Å
• b: 7.8481 ± 0.0002 Å
• c: 13.8068 ± 0.0003 Å
• α: 90°
• β: 93.842 ± 0.001°
• γ: 90°
• Cell volume: 678.94 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes