Information card for entry 4122017

Structure parameters

• Formula: C33 H49 Ir O P2
• Calculated formula: C33 H49 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#Cc1ccccc1
• 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: 15.8713 ± 0.0009 Å
• b: 11.7642 ± 0.0007 Å
• c: 16.8804 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3151.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No