Information card for entry 4067320

Structure parameters

• Formula: C42 H50 Cl2 N4 Zr
• Calculated formula: C42 H50 Cl2 N4 Zr
• SMILES: [Zr]12(Cl)(Cl)([N]([C@@H](c3ccccc3)C)=C(C=C(N2[C@@H](c2ccccc2)C)C)C)[N]([C@@H](c2ccccc2)C)=C(C)C=C(N1[C@@H](c1ccccc1)C)C
• Title of publication: Zirconium Complexes of Symmetric and of Chiral Diketiminate Ligands: Synthesis, Crystal Structures, and Reactivities
• Authors of publication: El-Zoghbi, Ibrahim; Latreche, Saïda; Schaper, Frank
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 7
• Pages of publication: 1551
• a: 13.646 ± 0.0003 Å
• b: 20.5189 ± 0.0005 Å
• c: 14.4588 ± 0.0004 Å
• α: 90°
• β: 108.891 ± 0.001°
• γ: 90°
• Cell volume: 3830.41 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No