Information card for entry 7039301

Structure parameters

• Formula: C62 H54 N2 O2 Zr
• Calculated formula: C62 H54 N2 O2 Zr
• SMILES: [Zr]12(OC3=C(CCCc4c3c(c3ccccc3)ccc4)C=[N]1c1ccccc1)(OC1=C(C=[N]2c2ccccc2)CCCc2c1c(ccc2)c1ccccc1)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Novel zirconium complexes with constrained cyclic β-enaminoketonato ligands: improved catalytic capability toward ethylene polymerization.
• Authors of publication: Wang, Kai-Ti; Wang, Yong-Xia; Wang, Bin; Li, Yan-Guo; Li, Yue-Sheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 10308 - 10318
• a: 22.6289 ± 0.0019 Å
• b: 15.0048 ± 0.0013 Å
• c: 18.0332 ± 0.0016 Å
• α: 90°
• β: 101.611 ± 0.002°
• γ: 90°
• Cell volume: 5997.7 ± 0.9 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 5
• 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: 0.1065
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No