Information card for entry 4071745

Structure parameters

• Formula: C27 H38 I Ir P2
• Calculated formula: C27 H38 I Ir P2
• SMILES: [Ir]12(I)([P](c3cccc4cc5cccc([P]1(C(C)C)C(C)C)c5c2c34)(C(C)C)C(C)C)C
• 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: 7.4979 ± 0.0004 Å
• b: 16.7508 ± 0.001 Å
• c: 20.6495 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2593.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No