Information card for entry 4517694

Structure parameters

• Formula: C25 H44 O2
• Calculated formula: C25 H44 O2
• 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: 42.4084 ± 0.0004 Å
• b: 13.6051 ± 0.0001 Å
• c: 7.6568 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4417.75 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No