Information card for entry 2105164

Structure parameters

• Formula: C8 H11 N5 O3
• Calculated formula: C8 H11 N5 O3
• SMILES: [nH]1c(nc2c(c1=O)ncn2COCCO)N
• Title of publication: Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites
• Authors of publication: Tutughamiarso, Maya; Wagner, Guido; Egert, Ernst
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: 431 - 443
• a: 10.9182 ± 0.0011 Å
• b: 11.1666 ± 0.0008 Å
• c: 7.9786 ± 0.0009 Å
• α: 90°
• β: 108.346 ± 0.008°
• γ: 90°
• Cell volume: 923.3 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0861
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No