Information card for entry 4065190

Structure parameters

• Formula: C47 H54 Cl2 Si Zr
• Calculated formula: C47 H54 Cl2 Si Zr
• SMILES: [Zr]123456789(Cl)(Cl)[cH]%10[c]1([c]2([Si](C)(C)[c]17[c]6([cH]5[c]29[c]81cc1CCCc1c2c1ccc(cc1)C(C)(C)C)C)[c]13cccc([c]4%101)c1ccc(cc1)C(C)(C)C)C(C)C
• Title of publication: Asymmetricansa-Zirconocenes Containing a 2-Methyl-4-aryltetrahydroindacene Fragment: Synthesis, Structure, and Catalytic Activity in Propylene Polymerization and Copolymerization
• Authors of publication: Nifant’ev, Ilya E.; Ivchenko, Pavel V.; Bagrov, Vladimir V.; Okumura, Yoshikuni; Elder, Michael; Churakov, Andrei V.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 5744
• a: 9.703 ± 0.003 Å
• b: 12.938 ± 0.005 Å
• c: 17.146 ± 0.006 Å
• α: 93.428 ± 0.007°
• β: 105.703 ± 0.006°
• γ: 102.11 ± 0.006°
• Cell volume: 2010.4 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.107
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No