Information card for entry 4517777

Structure parameters

• Formula: C24 H27 Ir O S
• Calculated formula: C24 H27 Ir O S
• SMILES: [Ir]123456([S](=O)(Cc7ccccc17)Cc1c2cccc1)[c]1([c]3(C)[c]4(C)[c]6([c]51C)C)C
• Title of publication: Dual-Ligand-Enabled Ir(III)-Catalyzed Enantioselective C‒H Amidation for the Synthesis of Chiral Sulfoxides
• Authors of publication: Liu, Wentan; Yang, Wu; Zhu, Jiefeng; Guo, Yonghong; Wang, Na; Ke, Jie; Yu, Peiyuan; He, Chuan
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 7207 - 7215
• a: 10.993 ± 0.0005 Å
• b: 14.5354 ± 0.0007 Å
• c: 12.7588 ± 0.0007 Å
• α: 90°
• β: 94.905 ± 0.002°
• γ: 90°
• Cell volume: 2031.23 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No