Information card for entry 4511828

Structure parameters

• Common name: Co-crystal of 5FC with benzoic acid
• Formula: C11 H10 F N3 O3
• Calculated formula: C11 H10 F N3 O3
• SMILES: Fc1c(nc(=O)[nH]c1)N.OC(=O)c1ccccc1
• 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: 9.0565 ± 0.0002 Å
• b: 5.4318 ± 0.0002 Å
• c: 22.8887 ± 0.0008 Å
• α: 90°
• β: 92.87 ± 0.001°
• γ: 90°
• Cell volume: 1124.55 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No