Information card for entry 4504657

Structure parameters

• Chemical name: 5-fluorocytosine monohydrate II
• Formula: C4 H6 F N3 O2
• Calculated formula: C4 H6 F N3 O2
• 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: 4.1026 ± 0.0005 Å
• b: 8.2731 ± 0.001 Å
• c: 9.9191 ± 0.0012 Å
• α: 110.036 ± 0.002°
• β: 100.46 ± 0.002°
• γ: 96.71 ± 0.002°
• Cell volume: 305.14 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No