Information card for entry 4066945

Structure parameters

• Formula: C58 H62 O4 Zr
• Calculated formula: C29 H31 O2 Zr0.5
• Title of publication: Activation of an Aryl C−H Bond Converts Chelating Diphenolate Ligands Bound to Zirconium into Trianionic Pincer Ligands: σ-Donor Ligand Effects versus Thermolysis
• Authors of publication: Kuppuswamy, Subramaniam; Ghiviriga, Ion; Abboud, Khalil A.; Veige, Adam S.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 24
• Pages of publication: 6711
• a: 19.25 ± 0.002 Å
• b: 15.6064 ± 0.0019 Å
• c: 18.149 ± 0.003 Å
• α: 90°
• β: 119.316 ± 0.004°
• γ: 90°
• Cell volume: 4754.1 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0271
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No