Information card for entry 2104207

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=C(N)N.N1C(=O)NC(=O)CC1=O
• Title of publication: Polymorphism of urea‒barbituric acid co-crystals
• Authors of publication: Gryl, Marlena; Krawczuk, Anna; Stadnicka, Katarzyna
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: 623 - 632
• a: 7.8857 ± 0.0003 Å
• b: 6.962 ± 0.0002 Å
• c: 14.4283 ± 0.0006 Å
• α: 90°
• β: 98.027 ± 0.001°
• γ: 90°
• Cell volume: 784.36 ± 0.05 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: 0.0632
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No