Information card for entry 4517693

Structure parameters

• Formula: C89 H44 B Cl2 F60 Ir P2
• Calculated formula: C89 H44 B Cl2 F60 Ir 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: 18.33896 ± 0.00013 Å
• b: 13.16861 ± 0.00012 Å
• c: 38.4041 ± 0.0003 Å
• α: 90°
• β: 91.6412 ± 0.0006°
• γ: 90°
• Cell volume: 9270.73 ± 0.13 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 7
• 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: 0.0473
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No