Information card for entry 2100277

Structure parameters

• Formula: C4 H8 N2 O5
• Calculated formula: C4 H8 N2 O5
• SMILES: O=C1NC(=O)NC(=O)C1.O.O
• Title of publication: A variable-temperature study of a phase transition in barbituric acid dihydrate
• Authors of publication: Nichol, Gary S.; Clegg, William
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: 464 - 472
• a: 6.1567 ± 0.0016 Å
• b: 12.733 ± 0.003 Å
• c: 8.865 ± 0.002 Å
• α: 90°
• β: 91.18 ± 0.005°
• γ: 90°
• Cell volume: 694.8 ± 0.3 ų
• Cell temperature: 216 ± 2 K
• Ambient diffraction temperature: 216 ± 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: 0.0718
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1781
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No