Information card for entry 4089667

Structure parameters

• Formula: C39 H47 Cl2 N O3 Zr
• Calculated formula: C39 H47 Cl2 N O3 Zr
• SMILES: [Zr]123([N](Cc4c(O1)c(Cl)cc(Cl)c4)(Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)CC[O]3C)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Bimetallic Zirconium Amine Bis(phenolate) Polymerization Catalysts: Enhanced Activity and Tacticity Control for Polyolefin Synthesis.
• Authors of publication: Radlauer, Madalyn R.; Agapie, Theodor
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 13
• Pages of publication: 3247 - 3250
• a: 10.1 ± 0.002 Å
• b: 21.15 ± 0.004 Å
• c: 17.18 ± 0.003 Å
• α: 90°
• β: 101.11 ± 0.03°
• γ: 90°
• Cell volume: 3601.1 ± 1.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.95369 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No