Information card for entry 2225648

Structure parameters

• Chemical name: 2-Bromo-2-(5-bromo-1<i>H</i>-1,2,4-triazol-1-yl)-1-(2,4-difluorophenyl)ethanone
• Formula: C10 H5 Br2 F2 N3 O
• Calculated formula: C10 H5 Br2 F2 N3 O
• SMILES: Brc1ncnn1C(Br)C(=O)c1c(cc(cc1)F)F
• Title of publication: 2-Bromo-2-(5-bromo-1<i>H</i>-1,2,4-triazol-1-yl)-1-(2,4-difluorophenyl)ethanone
• Authors of publication: Wan, Kun; Fang, Bo; Wang, Guang-Zhou; Zhou, Cheng-He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o986
• a: 9.273 ± 0.002 Å
• b: 9.375 ± 0.002 Å
• c: 14.982 ± 0.003 Å
• α: 90°
• β: 104.916 ± 0.003°
• γ: 90°
• Cell volume: 1258.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes