Information card for entry 4505272

Structure parameters

• Common name: pentafluorobenzamide
• Chemical name: pentafluorobenzamide
• Formula: C7 H2 F5 N O
• Calculated formula: C7 H2 F5 N O
• SMILES: Fc1c(F)c(F)c(F)c(F)c1C(=O)N
• 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: 12.749 ± 0.003 Å
• b: 6.1977 ± 0.0012 Å
• c: 9.5974 ± 0.0019 Å
• α: 90°
• β: 99.94 ± 0.03°
• γ: 90°
• Cell volume: 747 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1869
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No