Information card for entry 2239692

Structure parameters

• Chemical name: 2-Bromo-1-[1-(4-bromophenyl)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]ethanone
• Formula: C11 H9 Br2 N3 O
• Calculated formula: C11 H9 Br2 N3 O
• SMILES: Brc1ccc(n2nnc(c2C)C(=O)CBr)cc1
• Title of publication: 2-Bromo-1-[1-(4-bromophenyl)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]ethanone
• Authors of publication: Bunev, Alexander S.; Troshina, Marina A.; Ostapenko, Gennady I.; Pavlova, Andzhela P.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o818
• a: 3.9699 ± 0.001 Å
• b: 19.437 ± 0.005 Å
• c: 15.402 ± 0.004 Å
• α: 90°
• β: 90.908 ± 0.003°
• γ: 90°
• Cell volume: 1188.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes