Information card for entry 7713104

Structure parameters

• Formula: C42 H60 Cl2 O2 Si Zr
• Calculated formula: C42 H60 Cl2 O2 Si Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10([c]1([c]2([c]3([c]4%10[Si](C)(C)[c]15[c]6([cH]7[c]28c(c(c(c[c]912)C(C)(C)C)OC)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)CC)C)C)C)C
• Title of publication: C1-Symmetric {Cyclopentadienyl/Indenyl}-Metallocene Catalysts: Synthesis, Structure, Isospecific Polymerization of Propylene and Stereocontrol Mechanism
• Authors of publication: Theodosopoulou, Dimitra; De La Pena, Miguel Alonso; Abou-Derhamine, Sary; Douair, Iskander; Roisnel, Thierry; Cordier, Marie; Piola, Lorenzo; Fernandez, Alvaro; Welle, Alexandre; Maron, Laurent; Carpentier, Jean-Francois; Kirillov, Evgueni
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.2245 ± 0.0008 Å
• b: 9.6841 ± 0.0008 Å
• c: 24.836 ± 0.002 Å
• α: 97.692 ± 0.003°
• β: 97.894 ± 0.003°
• γ: 104.493 ± 0.005°
• Cell volume: 2094.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No