Information card for entry 4076390

Structure parameters

• Formula: C19.5 H33 Cl2 O2.5 Si4 Zr
• Calculated formula: C18 H30 Cl2 O2 Si4 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10%11[cH]4[c]3([Si](O[Si]([c]36[cH]5[c]9([Si](O[Si]%10(C)C)(C)C)[cH]8[cH]73)(C)C)(C)C)[cH]2[cH]1%11
• Title of publication: 1,3-Double Siloxo-Bridged Zirconium Metallocene for Propene and 1-Hexene Regioselective Oligomerization
• Authors of publication: Londaitsbehere, Addis; Cuenca, Tomás; Mosquera, Marta E.G.; Cano, Jesús; Milione, Stefano; Grassi, Alfonso
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 2108
• a: 13.4 ± 0.003 Å
• b: 15.493 ± 0.002 Å
• c: 14.738 ± 0.002 Å
• α: 90°
• β: 110.416 ± 0.012°
• γ: 90°
• Cell volume: 2867.5 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1293
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No