Information card for entry 4518083

Structure parameters

• Formula: C32 H44 Ir N Si
• Calculated formula: C32 H44 Ir N Si
• 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: 11.3222 ± 0.0003 Å
• b: 18.4507 ± 0.0005 Å
• c: 14.6046 ± 0.0004 Å
• α: 90°
• β: 103.017 ± 0.001°
• γ: 90°
• Cell volume: 2972.54 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 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: 0.0172
• Residual factor for significantly intense reflections: 0.0165
• Weighted residual factors for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections included in the refinement: 0.0382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No