Information card for entry 4076496

Structure parameters

• Formula: C40.25 H39 Cl2 N3 Zr
• Calculated formula: C40.25 H39 Cl2 N3 Zr
• SMILES: [Zr]12(Cl)(Cl)N(c5ccccc5c5[n]1c(ccc5)c1ccccc1N2c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.Cc1ccccc1
• Title of publication: Zirconium and Titanium Propylene Polymerization Precatalysts Supported by a FluxionalC2-Symmetric Bis(anilide)pyridine Ligand
• Authors of publication: Tonks, Ian A.; Tofan, Daniel; Weintrob, Edward C.; Agapie, Theodor; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1965
• a: 17.1199 ± 0.0007 Å
• b: 23.1437 ± 0.001 Å
• c: 34.8624 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13813.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.589
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No