Information card for entry 4067322

Structure parameters

• Formula: C42 H49 Cl N4 Zr
• Calculated formula: C42 H49 Cl N4 Zr
• SMILES: [Zr]123(Cl)(N(C(=CC(=[N]1[C@H](C)c1ccccc1)C)C)[C@@]3(c1ccccc1)C)[N](=C(C=C(N2[C@@H](c1ccccc1)C)C)C)[C@@H](c1ccccc1)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: 13.5011 ± 0.0018 Å
• b: 9.1289 ± 0.0011 Å
• c: 15.1108 ± 0.0018 Å
• α: 90°
• β: 95.413 ± 0.007°
• γ: 90°
• Cell volume: 1854.1 ± 0.4 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: 0.0576
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 0.793
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No