Information card for entry 4108804

Structure parameters

• Formula: C26 H40 Ir N3 P2
• Calculated formula: C26 H40 Ir N3 P2
• SMILES: [Ir]12([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)[N]#N
• Title of publication: A Catalytic Cycle for Oxidation of tert-Butyl Methyl Ether by a Double C-H Activation-Group Transfer Process
• Authors of publication: Matthew T. Whited; Robert H. Grubbs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 16476 - 16477
• a: 9.4977 ± 0.001 Å
• b: 30.723 ± 0.004 Å
• c: 9.5901 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2798.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No