Information card for entry 4108224

Structure parameters

• Formula: C29 H53.666667 Ir O P2
• Calculated formula: C29 H53.6667 Ir O P2
• 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: 16.2384 ± 0.0004 Å
• b: 16.2384 ± 0.0004 Å
• c: 20.068 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4582.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 178
• Hermann-Mauguin space group symbol: P 61 2 2
• Hall space group symbol: P 61 2 (0 0 5)
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No