Information card for entry 7057591

Structure parameters

• Common name: 5-Fluorocytosine; 5-Flucytosine; 5-FC; 5FC-CAF
• Chemical name: 5-Fluorocytosine caffeine cocrystal
• Formula: C24 H28 F2 N14 O6
• Calculated formula: C24 H28 F2 N14 O6
• Title of publication: Avoiding irreversible 5-fluorocytosine hydration via supramolecular synthesis of pharmaceutical cocrystals
• Authors of publication: Souza, Matheus S.; Diniz, Luan F.; Vogt, Lautaro; Carvalho, Paulo S.; D’vries, Richard F.; Ellena, Javier
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 18
• Pages of publication: 14994
• a: 9.189 ± 0.0006 Å
• b: 22.4128 ± 0.0017 Å
• c: 13.3425 ± 0.0013 Å
• α: 90°
• β: 93.485 ± 0.008°
• γ: 90°
• Cell volume: 2742.8 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1104
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No