Information card for entry 8103079

Structure parameters

• Formula: C9 H5 F N2 O3 S
• Calculated formula: C9 H5 F N2 O3 S
• SMILES: s1cccc1C(=O)N1C(=O)NC=C(F)C1=O
• Title of publication: Crystal structure of 5-fluoro-3-(thiophene-2-carbonyl)pyrimidine-2,4(1H,3H)-dione, C9H5FN2O3S
• Authors of publication: Yi-Feng Zhu; Mei-Rong Li; Xiao-Qing Cai; Mao-Lin Hu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 1
• Pages of publication: 107
• a: 5.574 ± 0.004 Å
• b: 19.77 ± 0.015 Å
• c: 8.866 ± 0.007 Å
• α: 90°
• β: 100.49 ± 0.014°
• γ: 90°
• Cell volume: 960.7 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No