Information card for entry 4071748

Structure parameters

• Formula: C33 H48 Ir N O P2
• Calculated formula: C33 H46 Ir N O P2
• SMILES: c12c(cc(cc2)C)[P](C(C)C)(C(C)C)[Ir]2(N1c1ccc(cc1[P]2(C(C)C)C(C)C)C)C#[O].c1ccccc1
• 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: 11.0661 ± 0.0003 Å
• b: 14.367 ± 0.0004 Å
• c: 20.2719 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3222.96 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.527
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No