Information card for entry 7233233

Structure parameters

• Formula: C15 H12 F2 N4 O7
• Calculated formula: C15 H12 F2 N4 O7
• Title of publication: Intermolecular interactions and permeability of 5-fluorouracil cocrystals with a series of isomeric hydroxybenzoic acids: a combined theoretical and experimental study
• Authors of publication: Dai, Xia-Lin; Voronin, Alexander P.; Gao, Wei; Perlovich, German L.; Lu, Tong-Bu; Chen, Jia-Mei
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 34
• Pages of publication: 5095
• a: 14.5354 ± 0.0008 Å
• b: 6.9178 ± 0.0004 Å
• c: 15.7237 ± 0.0008 Å
• α: 90°
• β: 96.902 ± 0.005°
• γ: 90°
• Cell volume: 1569.61 ± 0.15 ų
• Cell temperature: 150 ± 10 K
• Ambient diffraction temperature: 150 ± 10 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No