Information card for entry 2017405

Structure parameters

• Chemical name: 5-fluorocytosine hemihydrate
• Formula: C4 H5 F N3 O1.5
• Calculated formula: C4 H5 F N3 O1.5
• SMILES: [nH]1c(=O)nc(c(c1)F)N.O
• Title of publication: New pseudopolymorphs of 5-fluorocytosine
• Authors of publication: Tutughamiarso, Maya; Bolte, Michael; Egert, Ernst
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o574 - o578
• a: 14.7039 ± 0.0013 Å
• b: 12.4546 ± 0.001 Å
• c: 13.7921 ± 0.0014 Å
• α: 90°
• β: 115.474 ± 0.007°
• γ: 90°
• Cell volume: 2280.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes