Information card for entry 4123437

Structure parameters

• Formula: C46 H41 Fe N5 O3
• Calculated formula: C46 H41 Fe N5 O3
• SMILES: [Fe]12(O[C@@H](C)c3ccccc3)(n3c(c4c(c3=CC3OC[C@H]([N]2=3)c2ccccc2)cccc4)=CC2OC[C@H]([N]1=2)c1ccccc1)[n]1ccccc1.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: 38.232 ± 0.0004 Å
• b: 10.10328 ± 0.00011 Å
• c: 10.11886 ± 0.00012 Å
• α: 90°
• β: 94.4473 ± 0.001°
• γ: 90°
• Cell volume: 3896.83 ± 0.08 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No