Information card for entry 1558973

Structure parameters

• Formula: C10 H8 O S3
• Calculated formula: C10 H8 O S3
• 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: 8.1465 ± 0.0005 Å
• b: 14.4371 ± 0.0008 Å
• c: 8.884 ± 0.0005 Å
• α: 90°
• β: 100.673 ± 0.002°
• γ: 90°
• Cell volume: 1026.79 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No