Information card for entry 4511826

Structure parameters

• Common name: Cocrystal 5FC tereftalic acid
• Formula: C8 H7 F N3 O3
• Calculated formula: C8 H7 F N3 O3
• 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: 3.6265 ± 0.0003 Å
• b: 9.5274 ± 0.0008 Å
• c: 13.7902 ± 0.0012 Å
• α: 107.812 ± 0.005°
• β: 92.036 ± 0.004°
• γ: 96.844 ± 0.004°
• Cell volume: 449.09 ± 0.07 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0607
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No