Information card for entry 7052196

Structure parameters

• Formula: C6 H11 N3 O3
• Calculated formula: C6 H11.02 N3.01 O3
• 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: 8.25 ± 0.001 Å
• b: 8.25 ± 0.001 Å
• c: 7.15 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 421.45 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 158
• Hermann-Mauguin space group symbol: P 3 c 1
• Hall space group symbol: P 3 -2"c
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No