Information card for entry 4511827

Structure parameters

• Formula: C8 H10 F N3 O6
• Calculated formula: C8 H10 F N3 O6
• SMILES: c1(=O)[nH]cc(c(n1)N)F.C(=O)(C(CC(=O)O)O)O
• Title of publication: Controlled Synthesis of New 5-Fluorocytosine Cocrystals Based on the pKaRule
• Authors of publication: da Silva, Cecília C. P.; Pepino, Rebeka de O.; de Melo, Cristiane C.; Tenorio, Juan C.; Ellena, Javier
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4383
• a: 20.898 ± 0.0004 Å
• b: 14.859 ± 0.0009 Å
• c: 7.244 ± 0.0011 Å
• α: 90°
• β: 107.178 ± 0.003°
• γ: 90°
• Cell volume: 2149.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.162
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.2266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No