Information card for entry 4067319

Structure parameters

• Formula: C38 H42 Cl2 N4 Zr
• Calculated formula: C38 H42 Cl2 N4 Zr
• SMILES: C1(=CC(=[N](Cc2ccccc2)[Zr]2(N1Cc1ccccc1)([N](=C(C)C=C(C)N2Cc1ccccc1)Cc1ccccc1)(Cl)Cl)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: 8.7244 ± 0.0005 Å
• b: 8.7244 ± 0.0005 Å
• c: 47.453 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3611.9 ± 0.5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No