Information card for entry 2105159

Structure parameters

• Formula: C8 H9 F N6 O3
• Calculated formula: C8 H9 F N6 O3
• SMILES: N1C(=O)NC(=O)C=C1N.[nH]1c(=O)nc(c(c1)F)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: 15.5508 ± 0.0015 Å
• b: 11.7839 ± 0.0007 Å
• c: 11.4971 ± 0.0012 Å
• α: 90°
• β: 101.66 ± 0.008°
• γ: 90°
• Cell volume: 2063.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No