Information card for entry 4506846

Structure parameters

• Formula: C4 H5 N3 O5
• Calculated formula: C4 H5 N3 O5
• SMILES: O.C1=C(C(=O)NC(=O)N1)N(=O)=O
• Title of publication: Polymorphism and Hydrated States in 5-Nitrouracil Crystallized from Aqueous Solution
• Authors of publication: Okoth, Maurice O.; Vrcelj, Ranko M.; Pitak, Mateusz B.; Sheen, David B.; Sherwood, John N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 5002
• a: 5.0642 ± 0.0001 Å
• b: 21.9255 ± 0.0005 Å
• c: 6.1176 ± 0.0001 Å
• α: 90°
• β: 113.108 ± 0.001°
• γ: 90°
• Cell volume: 624.77 ± 0.02 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No