Information card for entry 4079073

Structure parameters

• Formula: C50 H84 Cl4 Fe2 N2 O3 Si4 Zr
• Calculated formula: C50 H84 Cl4 Fe2 N2 O3 Si4 Zr
• SMILES: C1(CCCCC1)/[NH+]=C/[c]12[c]3([cH]4[c]5([c]1(O[Zr](Cl)(O[c]16[c]7([cH]8[c]9([c]1(/C=[NH+]/C1CCCCC1)[Fe]1%10%11%126789[cH]6[cH]1[cH]%10[cH]%11[cH]%126)[Si](C)(C)C)[Si](C)(C)C)(Cl)(Cl)Cl)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[Si](C)(C)C)[Si](C)(C)C.C(C)OCC
• 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: 12.2271 ± 0.0003 Å
• b: 17.1048 ± 0.0004 Å
• c: 29.5106 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6171.9 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.103
• Weighted residual factors for significantly intense reflections: 0.2409
• Weighted residual factors for all reflections included in the refinement: 0.2463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No