Information card for entry 7713106

Structure parameters

• Formula: C35 H34 Cl2 Si Zr
• Calculated formula: C35 H34 Cl2 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]28[c]91ccc1c2C2c3ccccc3C1c1ccccc21)C)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: 10.8073 ± 0.001 Å
• b: 17.0431 ± 0.0016 Å
• c: 15.6166 ± 0.0016 Å
• α: 90°
• β: 93.24 ± 0.004°
• γ: 90°
• Cell volume: 2871.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No