Information card for entry 7022049

Structure parameters

• Formula: C47 H49 Cl O2 P2 S2 Si2 Zr
• Calculated formula: C47 H49 Cl O2 P2 S2 Si2 Zr
• SMILES: [Zr]123456(Sc7c([Si](C)(C)C)cccc7P(=[O]1)(c1ccccc1)c1ccccc1)(Sc1c(P(=[O]2)(c2ccccc2)c2ccccc2)cccc1[Si](C)(C)C)(Cl)[cH]1[cH]4[cH]3[cH]6[cH]51
• 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: 10.782 ± 0.002 Å
• b: 27.167 ± 0.005 Å
• c: 18.915 ± 0.003 Å
• α: 90°
• β: 97.846 ± 0.003°
• γ: 90°
• Cell volume: 5488.6 ± 1.7 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 8
• 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: 0.1513
• Residual factor for significantly intense reflections: 0.1062
• Weighted residual factors for significantly intense reflections: 0.2847
• Weighted residual factors for all reflections included in the refinement: 0.3065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No