Information card for entry 7039299

Structure parameters

• Formula: C48 H42 N2 O2 Zr
• Calculated formula: C48 H42 N2 O2 Zr
• SMILES: [Zr]12(OC3=C(C=[N]1c1ccccc1)CCc1c3cccc1)([N](=CC1CCc3c(C=1O2)cccc3)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: 15.1215 ± 0.0011 Å
• b: 9.6375 ± 0.0007 Å
• c: 26.4463 ± 0.0018 Å
• α: 90°
• β: 97.815 ± 0.002°
• γ: 90°
• Cell volume: 3818.3 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No