Information card for entry 7022047

Structure parameters

• Formula: C45 H39 Cl F2 O5 P2 Zr
• Calculated formula: C45 H39 Cl F2 O5 P2 Zr
• SMILES: O1[Zr]23456(Cl)([cH]7[cH]5[cH]3[cH]4[cH]67)([O]=P(c3c(O2)c(F)ccc3)(c2ccccc2)c2ccccc2)[O]=P(c2ccccc2)(c2ccccc2)c2c1c(F)ccc2.C1CCCO1
• Title of publication: Monochloro non-bridged half-metallocene-type zirconium complexes containing phosphine oxide-(thio)phenolate chelating ligands as efficient ethylene polymerization catalysts.
• Authors of publication: Tang, Xiao-Yan; Wang, Yong-Xia; Liu, San-Rong; Liu, Jing-Yu; Li, Yue-Sheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 2
• Pages of publication: 499 - 506
• a: 12.9957 ± 0.0008 Å
• b: 15.2366 ± 0.0009 Å
• c: 20.3856 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4036.6 ± 0.4 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 7
• 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: 0.0796
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No