Information card for entry 4123436

Structure parameters

• Formula: C47 H48 Fe N6 O2 Si
• Calculated formula: C47 H48 Fe N6 O2 Si
• SMILES: [Fe]12([N]3[C@@H](COC=3C=c3n1c(c1c3cccc1)=CC1OC[C@H]([N]2=1)c1ccccc1)c1ccccc1)([n]1ccccc1)C[Si](C)(C)C.n1ccccc1.n1ccccc1
• Title of publication: Iron achieves noble metal reactivity and selectivity: highly reactive and enantioselective iron complexes as catalysts in the hydrosilylation of ketones.
• Authors of publication: Bleith, Tim; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 7
• Pages of publication: 2456 - 2459
• a: 11.2023 ± 0.0002 Å
• b: 18.1981 ± 0.0004 Å
• c: 20.3347 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4145.44 ± 0.14 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No