Information card for entry 4071372

Structure parameters

• Formula: C56.5 H68 O2 S Zr
• Calculated formula: C56.5 H68 O2 S Zr
• Title of publication: Zirconium and Titanium Complexes Supported by Tridentate LX2Ligands Having Two Phenolates Linked to Furan, Thiophene, and Pyridine Donors: Precatalysts for Propylene Polymerization and Oligomerization
• Authors of publication: Agapie, Theodor; Henling, Lawrence M.; DiPasquale, Antonio G.; Rheingold, Arnold L.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 6245
• a: 32.9618 ± 0.0013 Å
• b: 10.8886 ± 0.0004 Å
• c: 28.8405 ± 0.0012 Å
• α: 90°
• β: 107.778 ± 0.001°
• γ: 90°
• Cell volume: 9856.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.083
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.258
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No