Information card for entry 4079067

Structure parameters

• Formula: C16 H19 Br Fe O3
• Calculated formula: C16 H19 Br Fe O3
• SMILES: [Fe]12345678([c]9(Br)[c]1([cH]2[cH]3[cH]49)[C@@H]1O[C@@H](CCO1)COC)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 9.2195 ± 0.0003 Å
• b: 8.7469 ± 0.0003 Å
• c: 9.9413 ± 0.0004 Å
• α: 90°
• β: 92.336 ± 0.001°
• γ: 90°
• Cell volume: 801.02 ± 0.05 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: 0.044
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No