Information card for entry 4127211

Structure parameters

• Formula: C26 H47 Ir O P2
• Calculated formula: C26 H47 Ir O P2
• SMILES: [IrH]12([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#[O])C
• 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: 11.3358 ± 0.0004 Å
• b: 15.675 ± 0.0006 Å
• c: 16.0379 ± 0.0006 Å
• α: 90°
• β: 106.301 ± 0.001°
• γ: 90°
• Cell volume: 2735.19 ± 0.18 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 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: 0.0284
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No