Information card for entry 4076498

Structure parameters

• Formula: C64 H79 N3 Zr
• Calculated formula: C64 H79 N3 Zr
• 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: 10.5191 ± 0.0004 Å
• b: 12.8102 ± 0.0005 Å
• c: 20.6372 ± 0.0008 Å
• α: 96.952 ± 0.002°
• β: 90.511 ± 0.002°
• γ: 98.726 ± 0.002°
• Cell volume: 2727.45 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0466
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No