Information card for entry 2104209

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: N1C(=O)NC(=O)CC1=O.O=C(N)N
• 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: 8.1588 ± 0.0004 Å
• b: 9.1117 ± 0.0004 Å
• c: 10.9268 ± 0.0005 Å
• α: 100.248 ± 0.002°
• β: 91.515 ± 0.002°
• γ: 99.192 ± 0.002°
• Cell volume: 787.82 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No