Information card for entry 4066948

Structure parameters

• Formula: C38 H40 N2 O2 Zr
• Calculated formula: C38 H40 N2 O2 Zr
• SMILES: [Zr]123(Oc4c(c5cccc(c5)c5c(O1)c(ccc5)C(C)(C)C)cccc4C(C)(C)C)([n]1ccccc1C3)[n]1c(C)cccc21
• 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: 11.4471 ± 0.001 Å
• b: 17 ± 0.0015 Å
• c: 16.9534 ± 0.0014 Å
• α: 90°
• β: 97.364 ± 0.005°
• γ: 90°
• Cell volume: 3271.9 ± 0.5 ų
• Cell temperature: 296 ± 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: 0.068
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No