Information card for entry 7217045

Structure parameters

• Formula: C11 H9 F N2 O5
• Calculated formula: C11 H9 F N2 O5
• SMILES: FC1=CNC(=O)NC1=O.O=C(O)c1ccc(O)cc1
• Title of publication: Synthon polymorphs of 1 : 1 co-crystal of 5-fluorouracil and 4-hydroxybenzoic acid: their relative stability and solvent polarity dependence of grinding outcomes
• Authors of publication: Li, Song; Chen, Jia-Mei; Lu, Tong-Bu
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 28
• Pages of publication: 6450
• a: 7.0356 ± 0.0003 Å
• b: 14.9022 ± 0.0013 Å
• c: 10.2665 ± 0.0004 Å
• α: 90°
• β: 99.418 ± 0.004°
• γ: 90°
• Cell volume: 1061.89 ± 0.11 ų
• Cell temperature: 150.02 ± 0.11 K
• Ambient diffraction temperature: 150.02 ± 0.11 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: 0.1014
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No