Information card for entry 7203393

Structure parameters

• Formula: C4 H7 N3 O3
• Calculated formula: C4 H7 N3 O3
• SMILES: C1(=O)NC(=O)NC([O-])=C1.[NH4+]
• Title of publication: Gas?solid reactions between the different polymorphic modifications of barbituric acid and amines
• Authors of publication: Braga, Dario; Cadoni, Marcella; Grepioni, Fabrizia; Maini, Lucia; Rubini, Katia
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 756
• a: 10.713 ± 0.003 Å
• b: 3.858 ± 0.002 Å
• c: 14.347 ± 0.005 Å
• α: 90°
• β: 96.15 ± 0.03°
• γ: 90°
• Cell volume: 589.6 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No