Information card for entry 7203391

Structure parameters

• Formula: C5 H9 N3 O3
• Calculated formula: C5 H9 N3 O3
• SMILES: C1(=O)C=C([O-])NC(=O)N1.C[NH3+]
• 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: 9.544 ± 0.003 Å
• b: 9.588 ± 0.003 Å
• c: 9.915 ± 0.003 Å
• α: 86.554 ± 0.005°
• β: 68.376 ± 0.005°
• γ: 63.175 ± 0.005°
• Cell volume: 746.5 ± 0.4 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: 0.1752
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.3044
• Weighted residual factors for all reflections included in the refinement: 0.3479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No