Information card for entry 4071746

Structure parameters

• Formula: C27 H37 Ir O P2
• Calculated formula: C27 H35 Ir O P2
• SMILES: [Ir]12([P](c3cccc4cc5cccc([P]1(C(C)C)C(C)C)c5c2c34)(C(C)C)C(C)C)C#[O]
• Title of publication: Multiple C−H Activations of Methyltert-Butyl Ether at Pincer Iridium Complexes: Synthesis and Thermolysis of Ir(I) Fischer Carbenes1
• Authors of publication: Romero, Patricio E.; Whited, Matthew T.; Grubbs, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 14
• Pages of publication: 3422
• a: 8.2807 ± 0.0006 Å
• b: 14.1531 ± 0.001 Å
• c: 11.5174 ± 0.0009 Å
• α: 90°
• β: 106.646 ± 0.002°
• γ: 90°
• Cell volume: 1293.24 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No