Information card for entry 7052200

Structure parameters

• Formula: C20 H31 N7 O9
• Calculated formula: C20 H31 N7 O9
• SMILES: C1([O-])=CC(=O)N(C(=O)N1C)C.CN1C(=O)CC(=O)N(C)C1=O.C1(=O)N(C(=O)CC(=O)N1C)C.C[NH2+]C
• Title of publication: Solid‒gas reactions between 1,3-dimethylbarbituric acid and amines. A structural and spectroscopic study
• Authors of publication: Braga, Dario; Cadoni, Marcella; Grepioni, Fabrizia; Maini, Lucia; van de Streek, Jacco
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 11
• Pages of publication: 1935
• a: 8.495 ± 0.001 Å
• b: 12.416 ± 0.002 Å
• c: 12.697 ± 0.002 Å
• α: 110.082 ± 0.002°
• β: 95.887 ± 0.002°
• γ: 95.181 ± 0.002°
• Cell volume: 1239.8 ± 0.3 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: 0.0643
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No