Information card for entry 4079076

Structure parameters

• Formula: C33 H44 Fe O2 Si3
• Calculated formula: C33 H44 Fe O2 Si3
• SMILES: [Fe]12345678([c]9([cH]4[c]3([c]2(O[Si](C(C)(C)C)(c2ccccc2)c2ccccc2)[c]19C=O)[Si](C)(C)C)[Si](C)(C)C)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: (“Ferrocene-salaldiminato”)zirconium Complexes for Ethylene Polymerization Catalysis: The Role of the Bulky Substituents
• Authors of publication: Wang, Xiaowu; Fröhlich, Roland; Daniliuc, Constantin G.; Rieger, Bernhard; Jonovic, Aleksandra; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 19
• Pages of publication: 6741
• a: 36.8117 ± 0.0006 Å
• b: 15.5129 ± 0.0002 Å
• c: 11.8778 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6782.89 ± 0.18 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No