Information card for entry 4127212

Structure parameters

• Formula: C29 H42 Cl Ir N O3 P
• Calculated formula: C29 H42 Cl Ir N O3 P
• SMILES: [IrH]12(Cl)([P](Oc3c2c2c(cc3)ccc3ccc[n]1c23)(C(C)(C)C)C(C)(C)C)[O]1CCCC1.O1CCCC1
• Title of publication: Transfer Hydrogenation of Alkenes Using Ethanol Catalyzed by A NCP Pincer Iridium Complex: Scope and Mechanism.
• Authors of publication: Wang, Yulei; Huang, Zhidao; Leng, Xuebing; Zhu, Huping; Liu, Guixia; Huang, Zheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 10.849 ± 0.002 Å
• b: 25.462 ± 0.005 Å
• c: 11.036 ± 0.002 Å
• α: 90°
• β: 103.729 ± 0.004°
• γ: 90°
• Cell volume: 2961.5 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 7
• 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: 0.0762
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 0.793
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No