Information card for entry 4504659

Structure parameters

• Chemical name: 5-fluorocytosine hemipentahydrate
• Formula: C4 H9 F N3 O3.5
• Calculated formula: C4 H9 F N3 O3.5
• SMILES: Fc1c[nH]c(=O)nc1N.O.O.O
• 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: 12.2384 ± 0.0008 Å
• b: 9.4254 ± 0.0006 Å
• c: 13.8727 ± 0.0009 Å
• α: 90°
• β: 111.391 ± 0.001°
• γ: 90°
• Cell volume: 1490.01 ± 0.17 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: 0.0462
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No