Information card for entry 1501783

Structure parameters

• Formula: C20 H32 N5 Ti
• Calculated formula: C20 H32 N5 Ti
• SMILES: [Ti]1([n]2c(cccc2)C=[N]1c1c(cccc1C)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: 13.614 ± 0.007 Å
• b: 10.374 ± 0.005 Å
• c: 15.394 ± 0.008 Å
• α: 90°
• β: 98.326 ± 0.01°
• γ: 90°
• Cell volume: 2151.2 ± 1.9 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.1447
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2129
• Weighted residual factors for all reflections included in the refinement: 0.2466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No