Information card for entry 4505269

Structure parameters

• Common name: 1:1 molecular complex of benzoic acid and pentafluorobenzoic acid
• Chemical name: 1:1 molecular complex of benzoic acid and pentafluorobenzoic acid
• Formula: C14 H7 F5 O4
• Calculated formula: C14 H7 F5 O4
• SMILES: Fc1c(c(F)c(F)c(F)c1F)C(=O)O.OC(=O)c1ccccc1
• Title of publication: Phenyl-Perfluorophenyl Synthon Mediated Cocrystallization of Carboxylic Acids and Amides
• Authors of publication: Reddy, L. Sreenivas; Nangia, Ashwini; Lynch, Vincent M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 89
• a: 24.732 ± 0.0004 Å
• b: 7.742 ± 0.0001 Å
• c: 14.343 ± 0.0003 Å
• α: 90°
• β: 108.421 ± 0.001°
• γ: 90°
• Cell volume: 2605.61 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No