Information card for entry 2244036

Structure parameters

• Chemical name: <i>N</i>-[4-(Trifluoromethyl)phenyl]benzamide
• Formula: C14 H10 F3 N O
• Calculated formula: C14 H10 F3 N O
• SMILES: C(c1ccc(cc1)NC(=O)c1ccccc1)(F)(F)F
• Title of publication: Crystal structures of <i>N</i>-[4-(trifluoromethyl)phenyl]benzamide and <i>N</i>-(4-methoxyphenyl)benzamide at 173K: a study of the energetics of conformational changes due to crystal packing
• Authors of publication: Pearson, Wayne H.; Urban, Joseph J.; MacArthur, Amy H. Roy; Lin, Shirley; Cabrera, Dylan W. L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3
• a: 5.3606 ± 0.0011 Å
• b: 7.7831 ± 0.0016 Å
• c: 14.415 ± 0.003 Å
• α: 77.17 ± 0.007°
• β: 79.421 ± 0.007°
• γ: 89.719 ± 0.007°
• Cell volume: 576 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1116
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes