Information card for entry 4518085

Structure parameters

• Formula: C39 H55.66 Cl2 N2 O2.83 Si2
• Calculated formula: C39 H55.66 Cl2 N2 O2.83 Si2
• Title of publication: Facilitating Ir-Catalyzed C‒H Alkynylation with Electrochemistry: Anodic Oxidation-Induced Reductive Elimination
• Authors of publication: Ye, Xiaohan; Wang, Chenhuan; Zhang, Shuyao; Wei, Jingwen; Shan, Chuan; Wojtas, Lukasz; Xie, Yan; Shi, Xiaodong
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 11693 - 11699
• a: 7.4568 ± 0.0002 Å
• b: 20.0275 ± 0.0005 Å
• c: 27.8489 ± 0.0007 Å
• α: 88.958 ± 0.001°
• β: 84.338 ± 0.001°
• γ: 80.073 ± 0.001°
• Cell volume: 4076.73 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No