Information card for entry 4122015

Structure parameters

• Formula: C41 H55 Ir O P2
• Calculated formula: C41 H55 Ir O P2
• SMILES: [IrH]12([P](Cc3c(C\2=C/c2ccccc2)c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#Cc1ccccc1)C#[O]
• Title of publication: Acid-Catalyzed Oxidative Addition of a C-H Bond to a Square Planar d(8) Iridium Complex.
• Authors of publication: Hackenberg, Jason D.; Kundu, Sabuj; Emge, Thomas J.; Krogh-Jespersen, Karsten; Goldman, Alan S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 25
• Pages of publication: 8891 - 8894
• a: 20.8477 ± 0.0004 Å
• b: 11.8734 ± 0.0002 Å
• c: 16.0707 ± 0.0003 Å
• α: 90°
• β: 109.47 ± 0.001°
• γ: 90°
• Cell volume: 3750.55 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No