Information card for entry 7056827

Structure parameters

• Formula: C17 H21 Cl2 N3 O Zr
• Calculated formula: C17 H21 Cl2 N3 O Zr
• SMILES: [Zr]12(Cl)(Cl)([O]3CCCC3)n4cccc4C=[N]1CCN2c1ccccc1
• 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: 15.6351 ± 0.0004 Å
• b: 7.2529 ± 0.0002 Å
• c: 16.5555 ± 0.0003 Å
• α: 90°
• β: 95.551 ± 0.001°
• γ: 90°
• Cell volume: 1868.59 ± 0.08 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: 0.0342
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No