Information card for entry 2100273

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: 6.1377 ± 0.0005 Å
• b: 12.7306 ± 0.0011 Å
• c: 8.8641 ± 0.0008 Å
• α: 90°
• β: 92.528 ± 0.0015°
• γ: 90°
• Cell volume: 691.94 ± 0.1 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.0418
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No