Information card for entry 7205991

Structure parameters

• Chemical name: 3-fluorobenzoic acid 4-acetylpyridine
• Formula: C14 H12 F N O3
• Calculated formula: C14 H12 F N O3
• SMILES: O=C(c1ccncc1)C.O=C(O)c1cccc(F)c1
• Title of publication: Conformational polymorphism of the molecular complex of 3-fluorobenzoic acid with 4-acetylpyridine
• Authors of publication: Thomas, Lynne H.; Craig, Gavin A.; Gutmann, Matthias J.; Parkin, Andrew; Shankland, Kenneth; Wilson, Chick C.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 3349
• a: 7.9892 ± 0.0015 Å
• b: 6.9703 ± 0.0014 Å
• c: 21.947 ± 0.004 Å
• α: 90°
• β: 95.67 ± 0.012°
• γ: 90°
• Cell volume: 1216.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.2423
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No