Information card for entry 2105167

Structure parameters

• Formula: C6 H7 N3 O3
• Calculated formula: C6 H7 N3 O3
• SMILES: N1C(=O)NC(=O)C=C1NC(=O)C
• Title of publication: Cocrystals of 5-fluorocytosine. II. Coformers with variable hydrogen-bonding sites
• Authors of publication: Tutughamiarso, Maya; Egert, Ernst
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: 444 - 452
• a: 11.4303 ± 0.0012 Å
• b: 7.1695 ± 0.0008 Å
• c: 8.9753 ± 0.0011 Å
• α: 90°
• β: 102.194 ± 0.009°
• γ: 90°
• Cell volume: 718.93 ± 0.14 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: 0.1052
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No