Information card for entry 7041900

Structure parameters

• Formula: C53 H64 Cl2 N2 O2 Si2 Zr
• Calculated formula: C53 H64 Cl2 N2 O2 Si2 Zr
• SMILES: [Zr]12(Cl)(Cl)([n]3c(c4c(O1)c([Si](C)(C)C(C)(C)C)cc1c4cccc1)cccc3c1c(O2)c([Si](C)(C)C(C)(C)C)cc2c1cccc2)[NH](C)C.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Conformationally dynamic titanium and zirconium cationic complexes of bis(naphthoxy)pyridine ligands: structure, "oscillation" and olefin polymerization catalysis.
• Authors of publication: Annunziata, Liana; Roisnel, Thierry; Razavi, Abbas; Carpentier, Jean-François; Kirillov, Evgueni
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 10
• Pages of publication: 3150 - 3159
• a: 18.8689 ± 0.001 Å
• b: 20.4867 ± 0.0011 Å
• c: 22.9343 ± 0.0013 Å
• α: 69.667 ± 0.002°
• β: 75.579 ± 0.002°
• γ: 70.528 ± 0.002°
• Cell volume: 7748.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1031
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No