Information card for entry 2207359

Structure parameters

• Chemical name: 5-fluorouracil‒2,2,2-trifluoroethanol (1/1)
• Formula: C6 H6 F4 N2 O3
• Calculated formula: C6 H6 F4 N2 O3
• SMILES: FC1C(=O)NC(=O)NC=1.FC(F)(F)CO
• Title of publication: 5-Fluorouracil‒2,2,2-trifluoroethanol (1/1)
• Authors of publication: Hulme, Ashley T.; Tocher, Derek A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3661 - o3663
• a: 5.3976 ± 0.0006 Å
• b: 6.7062 ± 0.0008 Å
• c: 12.1098 ± 0.0014 Å
• α: 90°
• β: 102.807 ± 0.002°
• γ: 90°
• Cell volume: 427.44 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes