Information card for entry 4504654

Structure parameters

• Chemical name: 5-fluorocytosine 2,2,2-trifluoroethanol
• Formula: C6 H7 F4 N3 O2
• Calculated formula: C6 H7 F4 N3 O2
• SMILES: Fc1c(nc(=O)[nH]c1)N.FC(F)(F)CO
• Title of publication: The Discovery of New Crystal Forms of 5-Fluorocytosine Consistent with the Results of Computational Crystal Structure Prediction
• Authors of publication: Hulme, Ashley T.; Tocher, Derek A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 481 - 487
• a: 11.149 ± 0.0009 Å
• b: 9.5914 ± 0.0008 Å
• c: 8.5221 ± 0.0007 Å
• α: 90°
• β: 108.139 ± 0.001°
• γ: 90°
• Cell volume: 866.02 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No