Information card for entry 1513291

Structure parameters

• Formula: C26 H37 N5 Zr
• Calculated formula: C26 H37 N5 Zr
• SMILES: [Zr]12(N(Cc3[n]1c(ccc3)c1n2ccc1)c1c(cccc1C(C)C)C(C)C)(N(C)C)N(C)C
• Title of publication: Isotactic-Specific Polymerization of Propene by aCs-Symmetric Zirconium(IV) Complex Bearing a Dianionic Tridentate [−NNN−] Amidomethylpyrrolidepyridine Ligand
• Authors of publication: Annunziata, Liana; Pappalardo, Daniela; Tedesco, Consiglia; Pellecchia, Claudio
• Journal of publication: Macromolecules
• Year of publication: 2009
• Journal volume: 42
• Journal issue: 15
• Pages of publication: 5572
• a: 18.75 ± 0.005 Å
• b: 14.075 ± 0.004 Å
• c: 19.824 ± 0.005 Å
• α: 90°
• β: 92.766 ± 0.007°
• γ: 90°
• Cell volume: 5226 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1834
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.2283
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No