Information card for entry 4107754

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: Oxygen-Atom Transfer from Carbon Dioxide to a Fischer Carbene at (PNP)Ir
• 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: 5874 - 5875
• 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