Information card for entry 4504656

Structure parameters

• Chemical name: 5-fluorocytosine Form I
• Formula: C4 H4 F N3 O
• Calculated formula: C4 H4 F N3 O
• SMILES: Fc1c[nH]c(=O)nc1N
• 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: 6.6387 ± 0.0004 Å
• b: 6.6387 ± 0.0004 Å
• c: 23.471 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1034.42 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No