Information card for entry 4067323

Structure parameters

• Formula: C40 H48 N4 Zr
• Calculated formula: C40 H48 N4 Zr
• SMILES: [Zr]12([N](=C(C)C=C(N1Cc1ccccc1)C)Cc1ccccc1)([N](=C(C)C=C(N2Cc1ccccc1)C)Cc1ccccc1)(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: 15.2045 ± 0.0013 Å
• b: 9.6321 ± 0.0008 Å
• c: 24.0981 ± 0.0019 Å
• α: 90°
• β: 97.213 ± 0.004°
• γ: 90°
• Cell volume: 3501.3 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No