Information card for entry 7217044

Structure parameters

• Formula: C11 H9 F N2 O5
• Calculated formula: C11 H9 F N2 O5
• SMILES: N1C(=O)NC=C(F)C1=O.Oc1ccc(C(=O)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: 6.8225 ± 0.0006 Å
• b: 8.6115 ± 0.0009 Å
• c: 10.7203 ± 0.0012 Å
• α: 67.906 ± 0.01°
• β: 86.057 ± 0.008°
• γ: 78.308 ± 0.008°
• Cell volume: 571.46 ± 0.11 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.063
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No