Information card for entry 7215304

Structure parameters

• Common name: 4-fluoroaspirin
• Chemical name: 2-acetyloxy-4-fluorobenzoic acid
• Formula: C9 H7 F O4
• Calculated formula: C9 H7 F O4
• SMILES: c1(c(cc(cc1)F)OC(=O)C)C(=O)O
• Title of publication: Further crystal structures for the substituted aspirin family of molecules: the first aspirin carboxylate catemer and a detailed assessment of the subtle influences of weak intermolecular interactions
• Authors of publication: Hursthouse, Michael B.; Montis, Riccardo; Tizzard, Graham J.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 3390
• a: 4.9084 ± 0.0001 Å
• b: 10.0101 ± 0.0005 Å
• c: 17.4781 ± 0.0009 Å
• α: 90°
• β: 96.917 ± 0.003°
• γ: 90°
• Cell volume: 852.51 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0692
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No