Information card for entry 2104910

Structure parameters

• Common name: barbituric acid urea addition compound
• Chemical name: 2,4,6(1H,3H,5H)-Pyrimidinetrione urea addition compound
• Formula: C5 H8 N4 O4
• Calculated formula: C5 H8 N4 O4
• SMILES: O=C1CC(=O)NC(=O)N1.NC(=O)N
• Title of publication: Charge-density analysis in polymorphs of urea–barbituric acid co-crystals
• Authors of publication: Gryl, Marlena; Krawczuk-Pantula, Anna; Stadnicka, Katarzyna
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: 144 - 154
• a: 7.8123 ± 0.0001 Å
• b: 6.9384 ± 0.0001 Å
• c: 14.1179 ± 0.0003 Å
• α: 90°
• β: 96.727 ± 0.001°
• γ: 90°
• Cell volume: 759.99 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.358
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes