Information card for entry 2105161

Structure parameters

• Formula: C11 H17 F N8 O3
• Calculated formula: C11 H17 F N8 O3
• SMILES: n1c([nH]c(=O)cc1N)N.[nH]1c(=O)nc(c(c1)F)N.O=CN(C)C
• 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: 9.0866 ± 0.0014 Å
• b: 9.3632 ± 0.0015 Å
• c: 9.4019 ± 0.0015 Å
• α: 104.72 ± 0.013°
• β: 94.34 ± 0.013°
• γ: 102.01 ± 0.013°
• Cell volume: 749.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No