Information card for entry 2020767

Structure parameters

• Chemical name: 5-Fluorouracil‒4-methylbenzoic acid (1/1)
• Formula: C12 H11 F N2 O4
• Calculated formula: C12 H11 F N2 O4
• SMILES: FC1C(=O)NC(=O)NC=1.O=C(O)c1ccc(cc1)C
• Title of publication: Supramolecular hydrogen-bonding patterns in 1:1 cocrystals of 5-fluorouracil with 4-methylbenzoic acid and 3-nitrobenzoic acid
• Authors of publication: Mohana, Marimuthu; Muthiah, Packianathan Thomas; McMillen, Colin D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 259 - 263
• a: 13.6345 ± 0.0015 Å
• b: 6.9015 ± 0.0007 Å
• c: 12.6905 ± 0.0014 Å
• α: 90°
• β: 105.429 ± 0.004°
• γ: 90°
• Cell volume: 1151.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.078
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes