Information card for entry 4079075

Structure parameters

• Formula: C38 H54 Fe O4 Si3
• Calculated formula: C38 H54 Fe O4 Si3
• SMILES: [Fe]12345678([c]9([c]1([c]2([cH]3[c]49[Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[C@@H](CCO1)COC)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)[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: 13.0779 ± 0.0002 Å
• b: 12.7776 ± 0.0002 Å
• c: 23.7983 ± 0.0004 Å
• α: 90°
• β: 97.604 ± 0.001°
• γ: 90°
• Cell volume: 3941.82 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1534
• 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