Information card for entry 4081793

Structure parameters

• Formula: C34 H42 F6 N4 O6 S2 Zr
• Calculated formula: C34 H42 F6 N4 O6 S2 Zr
• SMILES: [Zr]12345([N](=C(C)[CH]5=[C]4(N1[C@@H]1[C@@H]([N]2=C(C)C=C(N3c2c(cccc2C)C)C)CCCC1)C)c1c(cccc1C)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.[Zr]12345([N](=C(C)[CH]5=[C]4(N1[C@H]1[C@H]([N]2=C(C)C=C(N3c2c(cccc2C)C)C)CCCC1)C)c1c(cccc1C)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Selective and Nonselective Aza-Michael Additions Catalyzed by a Chiral Zirconium Bis-Diketiminate Complex
• Authors of publication: El-Zoghbi, Ibrahim; Kebdani, Myriam; Whitehorne, Todd J. J.; Schaper, Frank
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 23
• Pages of publication: 6986
• a: 38.0942 ± 0.001 Å
• b: 11.4367 ± 0.0004 Å
• c: 17.0337 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7421.1 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No