Information card for entry 2213602

Structure parameters

• Chemical name: 4-Bromo-2-chloro-1-methoxy-benzene
• Formula: C7 H6 Br Cl O
• Calculated formula: C7 H6 Br Cl O
• SMILES: Brc1cc(Cl)c(OC)cc1
• Title of publication: 4-Bromo-2-chloro-1-methoxybenzene
• Authors of publication: Song, Yang; Parkin, Sean; Lehmler, Hans-Joachim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2091 - o2092
• a: 10.7164 ± 0.0001 Å
• b: 8.134 ± 0.0002 Å
• c: 17.4336 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1519.64 ± 0.05 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections included in the refinement: 0.0408
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes