Information card for entry 4504660

Structure parameters

• Chemical name: 5-fluorocytosine methanol solvate 2/1
• Formula: C9 H12 F2 N6 O3
• Calculated formula: C9 H12 F2 N6 O3
• SMILES: Fc1c(nc(=O)[nH]c1)N.OC
• 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: 8.4486 ± 0.0009 Å
• b: 9.2898 ± 0.001 Å
• c: 16.1042 ± 0.0018 Å
• α: 90°
• β: 97.371 ± 0.002°
• γ: 90°
• Cell volume: 1253.5 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No