Information card for entry 4517695

Structure parameters

• Formula: C42 H64 O3 Si
• Calculated formula: C42 H64 O3 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: 12.55791 ± 0.00014 Å
• b: 11.2147 ± 0.0001 Å
• c: 14.01011 ± 0.00016 Å
• α: 90°
• β: 107.532 ± 0.0012°
• γ: 90°
• Cell volume: 1881.44 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No