Information card for entry 4071747

Structure parameters

• Formula: C31 H50 Ir N O P2
• Calculated formula: C31 H50 Ir N O P2
• SMILES: [Ir]12(=COC(C)(C)C)[P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)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: 15.554 ± 0.004 Å
• b: 11.303 ± 0.003 Å
• c: 18.303 ± 0.004 Å
• α: 90°
• β: 91.557 ± 0.008°
• γ: 90°
• Cell volume: 3216.6 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.113
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.314
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No