Information card for entry 4082162

Structure parameters

• Formula: C74 H74 Cl2 N4 O2 Zr
• Calculated formula: C74 H74 Cl2 N4 O2 Zr
• SMILES: [Zr]1234(Cl)(Cl)([N](c5c(O3)c(cc(c5)C(c3ccccc3)(C)C)C(c3ccccc3)(C)C)=Cc3[n]1cccc3)[N](c1c(O4)c(cc(c1)C(c1ccccc1)(C)C)C(c1ccccc1)(C)C)=Cc1[n]2cccc1.c1ccccc1C.c1ccccc1C
• 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: 13.476 ± 0.003 Å
• b: 16.531 ± 0.005 Å
• c: 16.923 ± 0.005 Å
• α: 64.234 ± 0.005°
• β: 79.005 ± 0.006°
• γ: 67.803 ± 0.007°
• Cell volume: 3141.9 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1161
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No