Information card for entry 7713102

Structure parameters

• Formula: C20 H24 Cl2 Si Zr
• Calculated formula: C20 H24 Cl2 Si Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)[Si](C)(C)[c]15[c]26cccc[c]72[cH]8[cH]91
• 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: 9.64 ± 0.002 Å
• b: 10.518 ± 0.003 Å
• c: 10.543 ± 0.002 Å
• α: 74.342 ± 0.006°
• β: 71.581 ± 0.009°
• γ: 75.201 ± 0.006°
• Cell volume: 959.5 ± 0.4 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: 0.0995
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No