Information card for entry 2010427

Structure parameters

• Formula: C13 H10 O2
• Calculated formula: C13 H10 O2
• SMILES: O=C(c1ccccc1)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: 5.689 ± 0.001 Å
• b: 14.734 ± 0.001 Å
• c: 12.385 ± 0.001 Å
• α: 90°
• β: 101.06 ± 0.01°
• γ: 90°
• Cell volume: 1018.9 ± 0.2 ų
• Cell temperature: 298 K
• Number of distinct elements: 3
• 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: 0.036
• Weighted residual factors for significantly intense reflections: 0.054
• Goodness-of-fit parameter for significantly intense reflections: 2.52
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No