Information card for entry 2241031

Structure parameters

• Chemical name: 2,2,2-Tribromo-<i>N</i>-[3-(trifluoromethyl)phenyl]acetamide
• Formula: C9 H5 Br3 F3 N O
• Calculated formula: C9 H5 Br3 F3 N O
• SMILES: BrC(Br)(Br)C(=O)Nc1cc(ccc1)C(F)(F)F
• Title of publication: Crystal structures of three <i>N</i>-aryl-2,2,2-tribromoacetamides
• Authors of publication: Sreenivasa, S.; Naveen, S.; Lokanath, N. K.; Supriya, G. M.; Lakshmikantha, H. N.; Suchetan, P. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: 1048 - 1053
• a: 11.3441 ± 0.0006 Å
• b: 10.3047 ± 0.0006 Å
• c: 20.6397 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2412.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes