Information card for entry 4088620

Structure parameters

• Formula: C23 H19 Cl3 N4 O Zr
• Calculated formula: C23 H19 Cl3 N4 O Zr
• SMILES: [Zr]12345(Cl)(Cl)(Cl)([O]=C(/N=C(/Nc6ccccc6)c6ncccc6)c6[n]5cccc6)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Catalytically Active N-Acylamidine‒Zirconium Complexes: Synthesis, Structures, and Application in Ethylene Polymerization
• Authors of publication: Holtrichter-Rößmann, Thorsten; Häger, Ina; Daniliuc, Constantin-Gabriel; Fröhlich, Roland; Bergander, Klaus; Troll, Carsten; Rieger, Bernhard; Rojas, René S.; Würthwein, Ernst-Ulrich
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 1906
• a: 7.9953 ± 0.0001 Å
• b: 16.3071 ± 0.0002 Å
• c: 17.5627 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2289.83 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No