Information card for entry 4063952

Structure parameters

• Formula: C32 H38 Cl2 N2 O Zr
• Calculated formula: C32 H38 Cl2 N2 O Zr
• SMILES: [Zr]123456(Cl)(Cl)([n]7c(ccc8cccc(O2)c78)C=[N]1c1c(cccc1C(C)C)C(C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
• Title of publication: Syntheses, Characterization, and Ethylene Polymerization of Half-Sandwich Zirconium Complexes with Tridentate Imino−Quinolinol Ligands
• Authors of publication: Hu, Ping; Wang, Fosong; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1008
• a: 10.6265 ± 0.001 Å
• b: 18.6896 ± 0.0018 Å
• c: 15.3245 ± 0.0015 Å
• α: 90°
• β: 99.179 ± 0.002°
• γ: 90°
• Cell volume: 3004.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0709
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No