Information card for entry 2226435

Structure parameters

• Chemical name: 6-(Trifluoromethyl)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione monohydrate
• Formula: C5 H5 F3 N2 O3
• Calculated formula: C5 H5 F3 N2 O3
• SMILES: FC(F)(F)C1NC(=O)NC(=O)C=1.O
• Title of publication: 6-(Trifluoromethyl)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione monohydrate
• Authors of publication: Li, Gong-Chun; Wang, Hong-Sheng; Niu, Yu-Jiao; Yang, Feng-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1699
• a: 5.025 ± 0.0008 Å
• b: 7.046 ± 0.001 Å
• c: 20.769 ± 0.002 Å
• α: 90°
• β: 91.3 ± 0.007°
• γ: 90°
• Cell volume: 735.16 ± 0.17 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes