Information card for entry 4517690

Structure parameters

• Formula: C58 H51 B F24 Ir O0.5 P2
• Calculated formula: C58 H51 B F24 Ir O0.5 P2
• Title of publication: Selectivity and Mechanism of Iridium-Catalyzed Cyclohexyl Methyl Ether Cleavage
• Authors of publication: Fast, Caleb D.; Jones, Caleb A. H.; Schley, Nathan D.
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 6450 - 6456
• a: 12.17636 ± 0.00016 Å
• b: 38.6268 ± 0.0005 Å
• c: 12.77708 ± 0.00018 Å
• α: 90°
• β: 100.256 ± 0.0013°
• γ: 90°
• Cell volume: 5913.47 ± 0.14 ų
• Cell temperature: 100.4 ± 0.8 K
• Ambient diffraction temperature: 100.4 ± 0.8 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No