Information card for entry 4066943

Structure parameters

• Formula: C66 H68 O4 Zr2
• Calculated formula: C66 H68 O4 Zr2
• SMILES: c12c(cccc1c1cccc3c1[Zr]1(O2)([O](c2c3cccc2C(C)(C)C)[Zr]23(Oc4c(cccc4c4cccc(c34)c3cccc(c3[O]12)C(C)(C)C)C(C)(C)C)Cc1ccccc1)Cc1ccccc1)C(C)(C)C
• 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: 12.9165 ± 0.0017 Å
• b: 26.63 ± 0.003 Å
• c: 18.979 ± 0.004 Å
• α: 90°
• β: 94.48 ± 0.003°
• γ: 90°
• Cell volume: 6508.2 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No