Information card for entry 4023801

Structure parameters

• Chemical name: 2-Bromo-3,6-dichloro-4-methoxy-phenol
• Formula: C7 H5 Br Cl2 O2
• Calculated formula: C7 H5 Br Cl2 O2
• SMILES: Brc1c(Cl)c(OC)cc(Cl)c1O
• Title of publication: Chlorination Increases the Persistence of Semiquinone Free Radicals Derived from Polychlorinated Biphenyl Hydroquinones and Quinones
• Authors of publication: Yang Song; Garry R. Buettner; Sean Parkin; Brett A. Wagner; Larry W. Robertson; Hans-Joachim Lehmler
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8296 - 8304
• a: 8.10327 ± 0.0001 Å
• b: 9.2723 ± 0.0002 Å
• c: 12.0905 ± 0.0002 Å
• α: 85.8672 ± 0.0008°
• β: 75.3724 ± 0.0008°
• γ: 81.0843 ± 0.0008°
• Cell volume: 867.85 ± 0.03 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: 0.0323
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No