Information card for entry 4125552

Structure parameters

• Formula: C41 H64.03 B Fe K O2 P3
• Calculated formula: C41 H64.09 B Fe K O2 P3
• Title of publication: CO Reduction to CH3OSiMe3: Electrophile-Promoted Hydride Migration at a Single Fe Site.
• Authors of publication: Deegan, Meaghan M.; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 7
• Pages of publication: 2561 - 2564
• a: 14.965 ± 0.002 Å
• b: 19.074 ± 0.003 Å
• c: 16.191 ± 0.002 Å
• α: 90°
• β: 103.987 ± 0.005°
• γ: 90°
• Cell volume: 4484.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1263
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2679
• Weighted residual factors for all reflections included in the refinement: 0.3062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No