Information card for entry 4076497

Structure parameters

• Formula: C39 H41 Cl2 N3 O Zr
• Calculated formula: C39 H41 Cl2 N3 O Zr
• SMILES: [Zr]12(Cl)(Cl)([O]3CCCC3)N(c3ccccc3c3[n]1c(ccc3)c1ccccc1N2c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 11.7169 ± 0.0005 Å
• b: 12.7754 ± 0.0006 Å
• c: 13.0786 ± 0.0006 Å
• α: 61.415 ± 0.002°
• β: 85.745 ± 0.003°
• γ: 85.899 ± 0.003°
• Cell volume: 1712.89 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No