Information card for entry 7029219

Structure parameters

• Formula: C38 H41 Cl2 O2 P Zr
• Calculated formula: C38 H41 Cl2 O2 P Zr
• SMILES: [Zr]12345([P](c6ccccc6)(c6c(O1)c(c1ccccc1)ccc6)c1ccccc1)(Cl)(Cl)([O]1CCCC1)[c]1([c]5([c]4([c]2(C)[c]31C)C)C)C
• Title of publication: Synthesis and characterization of phosphine-(thio)phenolate-based half-zirconocenes and their application in ethylene (co-)polymerization.
• Authors of publication: Tang, Xiao-Yan; Long, Ying-Yun; Wang, Yong-Xia; Liu, Jing-Yu; Li, Yue-Sheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 1
• Pages of publication: 222 - 230
• a: 13.8359 ± 0.0007 Å
• b: 17.5334 ± 0.0009 Å
• c: 14.0252 ± 0.0007 Å
• α: 90°
• β: 97.152 ± 0.001°
• γ: 90°
• Cell volume: 3375.9 ± 0.3 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 6
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No