Information card for entry 4080752

Structure parameters

• Formula: C58 H67 N O2 Zr
• Calculated formula: C58 H67 N O2 Zr
• SMILES: [Zr]12(Oc4c(c5cccc6C=CC([NH]2c56)(c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)Cc1ccccc1)cc(cc4C(C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Reaction of 2,8-Bis(o-hydroxyaryl)quinolines with Group 4 Metal Alkyls Resulting in Three Distinct Coordination Modes of the Tridentate Ligand. X-ray Structure of Complexes and Performance as Precursors in Ethylene Polymerization Catalysis
• Authors of publication: Nifant’ev, Ilya E.; Ivchenko, Pavel V.; Bagrov, Vladimir V.; Nagy, Sandor M.; Mihan, Shahram; Winslow, Linda N.; Churakov, Andrei V.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 9
• Pages of publication: 2685
• a: 11.4886 ± 0.0007 Å
• b: 13.1892 ± 0.0007 Å
• c: 16.2447 ± 0.0009 Å
• α: 98.342 ± 0.001°
• β: 92.895 ± 0.001°
• γ: 93.204 ± 0.001°
• Cell volume: 2427.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0532
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No