Information card for entry 4125551

Structure parameters

• Formula: C197.83 H311.84 B4 Fe4 K8 O9.96 P12
• Calculated formula: C197.795 H311.68 B4 Fe4 K8 O9.995 P12
• 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: 18.8485 ± 0.0017 Å
• b: 41.389 ± 0.004 Å
• c: 26.821 ± 0.003 Å
• α: 90°
• β: 99.494 ± 0.004°
• γ: 90°
• Cell volume: 20637 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.1605
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.1814
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No