Information card for entry 2020768

Structure parameters

• Chemical name: 5-Fluorouracil‒3-nitrobenzoic acid (1/1)
• Formula: C11 H8 F N3 O6
• Calculated formula: C11 H8 F N3 O6
• SMILES: O=N(=O)c1cc(ccc1)C(=O)O.FC1C(=O)NC(=O)NC=1
• 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: 5.9011 ± 0.0012 Å
• b: 9.795 ± 0.002 Å
• c: 11.674 ± 0.002 Å
• α: 110.76 ± 0.03°
• β: 91.84 ± 0.03°
• γ: 99.59 ± 0.03°
• Cell volume: 619.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0756
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes