Information card for entry 7713110

Structure parameters

• Formula: C37.33333 H51.33333 Cl2 Si Zr
• Calculated formula: C37.3333 H51.3333 Cl2 Si Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10([cH]1[c]12[c]3([c]4%10[Si](C)(C)[c]25[c]6([c]7([c]8([c]92C)C(C)C)C(C)C)C)cc(cc1c1ccccc1)C(C)(C)C)C.CCCCCCC
• 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: 12.632 ± 0.0008 Å
• b: 18.1924 ± 0.0014 Å
• c: 23.8569 ± 0.0017 Å
• α: 86.522 ± 0.003°
• β: 85.21 ± 0.002°
• γ: 84.849 ± 0.002°
• Cell volume: 5433.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No