Information card for entry 1558972

Structure parameters

• Formula: C10 H6 Br2 O2 S3
• Calculated formula: C10 H6 Br2 O2 S3
• SMILES: Brc1sc2c3sc(Br)cc3CS(=O)(=O)Cc2c1
• Title of publication: Lewis Acid-Assisted Ir(III) Reductive Elimination Enables Construction of Seven-Membered-Ring Sulfoxides
• Authors of publication: He, Chuan; Yang, Wu; Li, Yingzi; Zhu, Jiefeng; Liu, Wentan; Ke, Jie
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 5.8021 ± 0.0003 Å
• b: 10.4926 ± 0.0005 Å
• c: 10.9378 ± 0.0005 Å
• α: 73.356 ± 0.002°
• β: 87.222 ± 0.002°
• γ: 79.597 ± 0.001°
• Cell volume: 627.49 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0433
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No