Information card for entry 4082163

Structure parameters

• Formula: C90 H106 Cl2 N4 O7 Zr
• Calculated formula: C90 H106 Cl2 N4 O7 Zr
• SMILES: [Zr]1234(Cl)(Cl)([NH](c5c(O3)c(cc(c5)C(C)(C)C)C(c3ccccc3)(c3ccccc3)c3ccccc3)Cc3[n]1cccc3)[NH](c1c(O4)c(cc(c1)C(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1)Cc1[n]2cccc1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1
• Title of publication: Highly Thermally Stable Eight-Coordinate Dichloride Zirconium Complexes Supported by Tridentate [ONN] Ligands: Syntheses, Characterization, and Ethylene Polymerization Behavior
• Authors of publication: Li, Aike; Ma, Haiyan; Huang, Jiling
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7460
• a: 15.04 ± 0.002 Å
• b: 16.687 ± 0.002 Å
• c: 18.15 ± 0.002 Å
• α: 110.748 ± 0.002°
• β: 107.264 ± 0.002°
• γ: 95.814 ± 0.002°
• Cell volume: 3957.6 ± 0.8 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.2171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No