Information card for entry 4087823

Structure parameters

• Formula: C48 H60 Fe N2
• Calculated formula: C48 H60 Fe N2
• SMILES: [Fe]123456([N](=C7C(=[N]1c1c(cccc1C(C)C)C(C)C)c1c8c7cccc8ccc1)c1c(cccc1C(C)C)C(C)C)[c]1([cH]2[cH]3[cH]4[cH]5[cH]61)C.CCCCC
• 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: 14.3487 ± 0.0019 Å
• b: 12.2658 ± 0.0016 Å
• c: 23.416 ± 0.003 Å
• α: 90°
• β: 98.779 ± 0.001°
• γ: 90°
• Cell volume: 4072.9 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0875
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No