Information card for entry 4105932

Structure parameters

• Formula: C12 H10 Br2 O2
• Calculated formula: C12 H10 Br2 O2
• SMILES: COc1c(c2c(cc1)cc(c(c2)OC)Br)Br
• Title of publication: Sulfur Monoxide Transfer from peri-Substituted Trisulfide-2-oxides to Dienes: Substituent Effects, Mechanistic Studies and Application in Thiophene Synthesis
• Authors of publication: Richard S. Grainger; Bhaven Patel; Benson M. Kariuki; Louise Male; Neil Spencer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 5843 - 5852
• a: 7.3022 ± 0.0002 Å
• b: 7.6899 ± 0.0002 Å
• c: 21.1997 ± 0.0007 Å
• α: 84.205 ± 0.001°
• β: 89.146 ± 0.002°
• γ: 85.231 ± 0.002°
• Cell volume: 1180.22 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No