Information card for entry 2241687

Structure parameters

• Chemical name: 3-Bromo-<i>N</i>-[2-(trifluoromethyl)phenyl]benzamide
• Formula: C14 H9 Br F3 N O
• Calculated formula: C14 H9 Br F3 N O
• SMILES: Brc1cc(ccc1)C(=O)Nc1ccccc1C(F)(F)F
• Title of publication: Crystal structures of 3-fluoro-<i>N</i>-[2-(trifluoromethyl)phenyl]benzamide, 3-bromo-<i>N</i>-[2-(trifluoromethyl)phenyl]benzamide and 3-iodo-<i>N</i>-[2-(trifluoromethyl)phenyl]benzamide
• Authors of publication: Suchetan, P. A.; Suresha, E.; Naveen, S.; Lokanath, N. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 819 - 823
• a: 12.9456 ± 0.0006 Å
• b: 4.7377 ± 0.0002 Å
• c: 21.9025 ± 0.001 Å
• α: 90°
• β: 104.77 ± 0.002°
• γ: 90°
• Cell volume: 1298.94 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes