Information card for entry 4505271

Structure parameters

• Common name: 1:1 molecular complex of benzamide and pentafluorobenzoic acid
• Chemical name: 1:1 molecular complex of benzamide and pentafluorobenzoic acid
• Formula: C14 H8 F5 N O3
• Calculated formula: C14 H8 F5 N O3
• SMILES: Fc1c(F)c(F)c(F)c(F)c1C(=O)O.O=C(N)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: 11.29 ± 0.002 Å
• b: 6.7326 ± 0.0013 Å
• c: 18.085 ± 0.004 Å
• α: 90°
• β: 105.04 ± 0.03°
• γ: 90°
• Cell volume: 1327.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.078
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No