Information card for entry 2105165

Structure parameters

• Formula: C12 H15 F N8 O4
• Calculated formula: C12 H15 F N8 O4
• SMILES: [nH]1c(N)nc2c(c1=O)ncn2COCCO.[nH]1c(=O)nc(N)c(F)c1
• 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: 7.0859 ± 0.0005 Å
• b: 9.0414 ± 0.0005 Å
• c: 22.8754 ± 0.0016 Å
• α: 90°
• β: 98.155 ± 0.006°
• γ: 90°
• Cell volume: 1450.73 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No