Information card for entry 4066944

Structure parameters

• Formula: C39 H52 O2 P2 Zr
• Calculated formula: C39 H52 O2 P2 Zr
• SMILES: [Zr]12([P](C)(C)C)([P](C)(C)C)(Oc4c(cccc4c4cccc(c5cccc(C(C)(C)C)c5O1)c24)C(C)(C)C)Cc1ccccc1
• 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: 11.1851 ± 0.0009 Å
• b: 18.2273 ± 0.0015 Å
• c: 18.0111 ± 0.0014 Å
• α: 90°
• β: 101.79 ± 0.002°
• γ: 90°
• Cell volume: 3594.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No