Information card for entry 4125554

Structure parameters

• Formula: C37 H55 B Fe O P3
• Calculated formula: C37 H55 B Fe O P3
• SMILES: [Fe]123([P](c4c(cccc4)B([H]3)(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]2(C(C)C)C(C)C)cccc1)(C(C)C)C(C)C)C#[O]
• 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: 10.9781 ± 0.0013 Å
• b: 15.8664 ± 0.0018 Å
• c: 20.543 ± 0.002 Å
• α: 90°
• β: 103.016 ± 0.004°
• γ: 90°
• Cell volume: 3486.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 6
• 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: 0.0322
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No