Information card for entry 4076495

Structure parameters

• Formula: C39 H41 Cl2 N3 O Ti
• Calculated formula: C39 H41 Cl2 N3 O Ti
• SMILES: [Ti]12(Cl)(Cl)N(c3ccccc3c3[n]1c(ccc3)c1ccccc1N2c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O1CCCC1
• 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: 36.2843 ± 0.0015 Å
• b: 11.6553 ± 0.0005 Å
• c: 16.971 ± 0.0008 Å
• α: 90°
• β: 109.665 ± 0.002°
• γ: 90°
• Cell volume: 6758.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0703
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No