Information card for entry 7001276

Structure parameters

• Formula: C60 H68 Cl2 Fe2 Hf N2 O2
• Calculated formula: C60 H68 Cl2 Fe2 Hf N2 O2
• SMILES: [Hf]12(Cl)(Cl)(O[c]34[cH]5[Fe]6789%10%113([cH]3[cH]6[cH]7[cH]8[cH]93)[c]4(C=[N]1c1c(cccc1C(C)C)C(C)C)[cH]%10[cH]5%11)O[c]13[cH]4[Fe]56789%101([cH]1[cH]8[cH]7[cH]6[cH]51)[cH]4[cH]9[c]3%10C=[N]2c1c(cccc1C(C)C)C(C)C.c1ccccc1C.c1ccccc1C
• Title of publication: Bis(“ferrocene-saliminato”) group 4 metal complexes: synthesis, structural features and use in homogenous Ziegler‒Natta polymerization catalysis
• Authors of publication: Niemeyer, Jochen; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 19
• Pages of publication: 3731 - 3741
• a: 11.4955 ± 0.0001 Å
• b: 19.5379 ± 0.0002 Å
• c: 12.5595 ± 0.0001 Å
• α: 90°
• β: 105.9 ± 0.001°
• γ: 90°
• Cell volume: 2712.92 ± 0.04 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No