Information card for entry 4120139

Structure parameters

• Formula: C22 H24 Al Cl2 Si Zr
• Calculated formula: C22 H24 Al Cl2 Si Zr
• SMILES: [Zr]123456789%10([Cl][Al]([Cl]1)(C)C)[c]1%11cccc[c]5%11[c]4([Si]([c]49[cH]8[cH]7[c]56cccc[c]%1045)(C)C)[cH]3[cH]21
• Title of publication: Formation of Trivalent Zirconocene Complexes fromansa-Zirconocene-Based Olefin-Polymerization Precatalysts: An EPR- and NMR-Spectroscopic Study
• Authors of publication: Taylor N. Lenton; John E. Bercaw; Valentina N. Panchenko; Vladimir A. Zakharov; Dmitrii E. Babushkin; Igor E. Soshnikov; Evgenii P. Talsi; Hans H. Brintzinger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10710 - 10719
• a: 10.9586 ± 0.0004 Å
• b: 14.3029 ± 0.0006 Å
• c: 14.179 ± 0.0006 Å
• α: 90°
• β: 92.126 ± 0.002°
• γ: 90°
• Cell volume: 2220.88 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0846
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes