Information card for entry 4108222

Structure parameters

• Formula: C34 H53 Ir O P2
• Calculated formula: C34 H53 Ir O P2
• SMILES: [Ir]12([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C)(/C=C/c1ccccc1)C#[O]
• Title of publication: Combined Experimental and Computational Studies on Carbon-Carbon Reductive Elimination from Bis(hydrocarbyl) Complexes of (PCP)Ir
• Authors of publication: Rajshekhar Ghosh; Thomas J. Emge; Karsten Krogh-Jespersen; Alan S. Goldman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 11317 - 11327
• a: 11.3065 ± 0.0006 Å
• b: 16.6734 ± 0.0009 Å
• c: 17.1406 ± 0.0009 Å
• α: 90°
• β: 93.327 ± 0.001°
• γ: 90°
• Cell volume: 3225.9 ± 0.3 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: 0.028
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No