Information card for entry 2225080

Structure parameters

• Chemical name: 1-Bromo-2,3,6-trichloro-4,5-dimethoxybenzene
• Formula: C8 H6 Br Cl3 O2
• Calculated formula: C8 H6 Br Cl3 O2
• SMILES: COc1c(OC)c(Cl)c(c(c1Cl)Br)Cl
• Title of publication: 1-Bromo-2,3,6-trichloro-4,5-dimethoxybenzene
• Authors of publication: Song, Yang; Parkin, Sean; Lehmler, Hans-Joachim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o487
• a: 7.7885 ± 0.0007 Å
• b: 8.86 ± 0.0007 Å
• c: 9.1523 ± 0.0008 Å
• α: 62.256 ± 0.003°
• β: 75.358 ± 0.004°
• γ: 75.133 ± 0.004°
• Cell volume: 533.64 ± 0.08 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes