Information card for entry 1501781

Structure parameters

• Formula: C24 H40 N5 Zr
• Calculated formula: C24 H40 N5 Zr
• SMILES: [Zr]1([n]2c(cccc2)C=[N]1c1c(cccc1C(C)C)C(C)C)(N(C)C)(N(C)C)N(C)C
• Title of publication: New (Anilidomethyl)pyridine Titanium(IV) and Zirconium(IV) Catalyst Precursors for the Highly Chemo- and Stereoselectivecis-1,4-Polymerization of 1,3-Butadiene
• Authors of publication: Annunziata, Liana; Pragliola, Stefania; Pappalardo, Daniela; Tedesco, Consiglia; Pellecchia, Claudio
• Journal of publication: Macromolecules
• Year of publication: 2011
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 1934
• a: 8.8164 ± 0.0012 Å
• b: 9.4888 ± 0.0015 Å
• c: 16.959 ± 0.002 Å
• α: 75.473 ± 0.011°
• β: 75.003 ± 0.01°
• γ: 75.112 ± 0.01°
• Cell volume: 1298.3 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No