Information card for entry 4069487

Structure parameters

• Formula: C33 H41 Fe N3 O2 Si2
• Calculated formula: C33 H41 Fe N3 O2 Si2
• SMILES: [Fe]12([N]3=C(O[C@H]4Cc5ccccc5[C@@H]34)c3[n]1c(ccc3)C1O[C@H]3Cc4ccccc4[C@H]3[N]2=1)(C[Si](C)(C)C)C[Si](C)(C)C
• Title of publication: Enantiopure Pyridine Bis(oxazoline) “Pybox” and Bis(oxazoline) “Box” Iron Dialkyl Complexes: Comparison to Bis(imino)pyridine Compounds and Application to Catalytic Hydrosilylation of Ketones
• Authors of publication: Tondreau, Aaron M.; Darmon, Jonathan M.; Wile, Bradley M.; Floyd, Sarah K.; Lobkovsky, Emil; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 13
• Pages of publication: 3928
• a: 19.213 ± 0.001 Å
• b: 19.213 ± 0.001 Å
• c: 11.9944 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4427.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No