Information card for entry 4118213

Structure parameters

• Formula: C23 H19 F12 N O3 W
• Calculated formula: C23 H19 F12 N O3 W
• SMILES: [W]12(OC(c3c(N2c2c(C(O1)(C(F)(F)F)C(F)(F)F)cc(cc2)C)ccc(c3)C)(C(F)(F)F)C(F)(F)F)(=O)CCC
• Title of publication: A New ONO3-Trianionic Pincer-Type Ligand for Generating Highly Nucleophilic Metal-Carbon Multiple Bonds
• Authors of publication: Matthew E. O'Reilly; Ion Ghiviriga; Khalil A. Abboud; Adam S. Veige
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11185 - 11195
• a: 12.0588 ± 0.0006 Å
• b: 16.9746 ± 0.0009 Å
• c: 13.2038 ± 0.0007 Å
• α: 90°
• β: 112.895 ± 0.001°
• γ: 90°
• Cell volume: 2489.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.03
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0338
• Weighted residual factors for all reflections included in the refinement: 0.0352
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No