Information card for entry 7056826

Structure parameters

• Formula: C17 H22 Cl3 N3 O Zr
• Calculated formula: C17 H22 Cl3 N3 O Zr
• SMILES: [Zr]12(Cl)(Cl)(Cl)(n3cccc3C=[N]1CC[NH]2c1ccccc1)[O]1CCCC1
• Title of publication: Synthesis and structural characterization of zirconium complexes supported by tridentate pyrrolide-imino ligands with pendant N-, O- and S-donor groups and their application in ethylene polymerization
• Authors of publication: Pinheiro, A. C.; da Silva, S. M.; Roisnel, T.; Kirillov, E.; Carpentier, J.-F.; Casagrande, Osvaldo L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 2
• Pages of publication: 1477
• a: 7.4895 ± 0.0004 Å
• b: 28.0652 ± 0.0015 Å
• c: 9.2016 ± 0.0006 Å
• α: 90°
• β: 91.862 ± 0.002°
• γ: 90°
• Cell volume: 1933.1 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No