Information card for entry 1558967

Structure parameters

• Formula: C24 H28 Cl Ir O S
• Calculated formula: C24 H28 Cl Ir O S
• SMILES: [Ir]12345(Cl)([S](=O)(Cc6c5cccc6)Cc5ccccc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• 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: 8.5119 ± 0.0009 Å
• b: 33.049 ± 0.003 Å
• c: 8.1129 ± 0.0007 Å
• α: 90°
• β: 105.969 ± 0.004°
• γ: 90°
• Cell volume: 2194.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No