Information card for entry 7022048

Structure parameters

• Formula: C49 H49 Cl O4 P2 Zr
• Calculated formula: C49 H49 Cl O4 P2 Zr
• SMILES: [Zr]123456(Cl)(Oc7c(cccc7P(=[O]1)(c1ccccc1)c1ccccc1)C(C)(C)C)(Oc1c(cccc1P(=[O]2)(c1ccccc1)c1ccccc1)C(C)(C)C)[cH]1[cH]3[cH]4[cH]5[cH]61
• 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: 11.3191 ± 0.0006 Å
• b: 12.4318 ± 0.0007 Å
• c: 17.7473 ± 0.001 Å
• α: 73.078 ± 0.001°
• β: 80.582 ± 0.001°
• γ: 63.648 ± 0.001°
• Cell volume: 2139.2 ± 0.2 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No