Information card for entry 2239527

Structure parameters

• Chemical name: 1-[4-Bromo-2-(trifluoromethoxy)phenyl]-3-methyl-1<i>H</i>-1,2,4-triazole
• Formula: C10 H7 Br F3 N3 O
• Calculated formula: C10 H7 Br F3 N3 O
• SMILES: Brc1ccc(c(c1)OC(F)(F)F)n1cnc(n1)C
• Title of publication: 1-[4-Bromo-2-(trifluoromethoxy)phenyl]-3-methyl-1<i>H</i>-1,2,4-triazole
• Authors of publication: Sandeep, C.; Padmashali, Basavaraj; Suchetan, P. A.; Kulkarni, Rashmi S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o654
• a: 5.2389 ± 0.0003 Å
• b: 16.1548 ± 0.0008 Å
• c: 14.0315 ± 0.0007 Å
• α: 90°
• β: 92.673 ± 0.003°
• γ: 90°
• Cell volume: 1186.24 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0668
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes