Information card for entry 2225107

Structure parameters

• Chemical name: 1-Bromo-4-chloro-2,5-dimethoxybenzene
• Formula: C8 H8 Br Cl O2
• Calculated formula: C8 H8 Br Cl O2
• SMILES: COc1cc(Cl)c(cc1Br)OC
• Title of publication: 1-Bromo-4-chloro-2,5-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: o339
• a: 6.3804 ± 0.0007 Å
• b: 8.2586 ± 0.001 Å
• c: 8.6337 ± 0.0011 Å
• α: 90°
• β: 90.853 ± 0.006°
• γ: 90°
• Cell volume: 454.89 ± 0.09 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0461
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes