Information card for entry 4110071

Structure parameters

• Formula: C49 H46 B F20 Ir O3 P2
• Calculated formula: C49 H46 B F20 Ir O3 P2
• SMILES: [IrH]12([P](C(C)(C)C)(C(C)(C)C)Oc3cccc(c23)O[P]1(C(C)(C)C)C(C)(C)C)[O]=C(C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Iridium-Catalyzed Reduction of Alkyl Halides by Triethylsilane
• Authors of publication: Jian Yang; Maurice Brookhart
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12656 - 12657
• a: 13.4226 ± 0.0006 Å
• b: 14.0327 ± 0.0006 Å
• c: 15.1067 ± 0.0007 Å
• α: 72.376 ± 0.003°
• β: 75.702 ± 0.002°
• γ: 77.404 ± 0.002°
• Cell volume: 2596 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No