Information card for entry 4089668

Structure parameters

• Formula: C107 H118 Cl4 N2 O6 Zr2
• Calculated formula: C107 H118 Cl4 N2 O6 Zr2
• SMILES: [Zr]123([N](Cc4c(O1)c(Cl)cc(Cl)c4)(Cc1c(O2)c(cc(c1)C(C)(C)C)c1c(c(c(c(c1C)C)c1c2O[Zr]45([N](Cc2cc(c1)C(C)(C)C)(Cc1c(O4)c(Cl)cc(Cl)c1)CC[O]5C)(Cc1ccccc1)Cc1ccccc1)C)C)CC[O]3C)(Cc1ccccc1)Cc1ccccc1.c1ccccc1C.c1ccccc1C.c1ccccc1.c1ccccc1C
• 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: 16.9447 ± 0.0008 Å
• b: 19.0668 ± 0.001 Å
• c: 29.553 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9548 ± 0.9 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1326
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No