Information card for entry 7029221

Structure parameters

• Formula: C39 H53 Cl2 O3 P Si Zr
• Calculated formula: C39 H53 Cl2 O3 P Si Zr
• SMILES: C1COCC1.[Zr]12345(Cl)([P](c6ccccc6)(c6c(O1)c([Si](C)(C)C)ccc6)c1ccccc1)(Cl)([O]1CCCC1)[c]1([c]2([c]3([c]5([c]41C)C)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: 10.2467 ± 0.0005 Å
• b: 12.3347 ± 0.0006 Å
• c: 17.214 ± 0.0008 Å
• α: 106.129 ± 0.001°
• β: 91.024 ± 0.001°
• γ: 111.586 ± 0.001°
• Cell volume: 1925.82 ± 0.16 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No