Information card for entry 4517701

Structure parameters

• Formula: C54 H37 F36 Ir P2 Si
• Calculated formula: C54 H37 F36 Ir P2 Si
• 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: 13.9408 ± 0.0004 Å
• b: 14.1616 ± 0.0004 Å
• c: 16.2996 ± 0.0005 Å
• α: 102.527 ± 0.003°
• β: 94.566 ± 0.003°
• γ: 101.595 ± 0.003°
• Cell volume: 3051.57 ± 0.17 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No