Information card for entry 2010425

Structure parameters

• Formula: C13 H9 F O2
• Calculated formula: C13 H9 F O2
• SMILES: O=C(c1ccccc1F)Oc1ccccc1
• Title of publication: Phenyl 2-Fluorobenzoate, Phenyl 4-Fluorobenzoate and Phenyl Benzoate
• Authors of publication: Shibakami, M.; Sekiya, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 2
• Pages of publication: 326 - 330
• a: 5.782 ± 0.001 Å
• b: 15.148 ± 0.002 Å
• c: 12.064 ± 0.002 Å
• α: 90°
• β: 98.98 ± 0.02°
• γ: 90°
• Cell volume: 1043.7 ± 0.3 ų
• Cell temperature: 298 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 significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.063
• Goodness-of-fit parameter for significantly intense reflections: 3.38
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No