Information card for entry 4087824

Structure parameters

• Formula: C36 H40 Cl2 Fe N2
• Calculated formula: C36 H40 Cl2 Fe N2
• SMILES: [Fe]1(Cl)(Cl)[N](c2c(cccc2C(C)C)C(C)C)=C2C(=[N]1c1c(C(C)C)cccc1C(C)C)c1c3c2cccc3ccc1
• Title of publication: Iron-Catalyzed Hydrosilylation of Aldehydes and Ketones under Solvent-Free Conditions
• Authors of publication: Wekesa, Francis S.; Arias-Ugarte, Renzo; Kong, Lydia; Sumner, Zachary; McGovern, Gregory P.; Findlater, Michael
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 5051
• a: 27.177 ± 0.004 Å
• b: 11.8714 ± 0.0019 Å
• c: 22.42 ± 0.004 Å
• α: 90°
• β: 114.091 ± 0.002°
• γ: 90°
• Cell volume: 6603.3 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0722
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No