Information card for entry 7713109

Structure parameters

• Formula: C32 H40 Cl2 Hf O Si
• Calculated formula: C32 H40 Cl2 Hf O Si
• SMILES: [Hf]123456789(Cl)(Cl)[c]%10([Si](C)(C)[c]%115[c]56[c]7([cH]8[c]9%11C)c(c(OC)c(c5)C(C)(C)C)c5ccccc5)[c]1([c]2([c]3([c]4%10C)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: 13.5837 ± 0.0012 Å
• b: 13.3364 ± 0.0011 Å
• c: 17.0243 ± 0.0017 Å
• α: 90°
• β: 107.861 ± 0.003°
• γ: 90°
• Cell volume: 2935.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No