Information card for entry 4088617

Structure parameters

• Formula: C56 H52 Cl8 N4 O2 Zr2
• Calculated formula: C56 H52 Cl8 N4 O2 Zr2
• SMILES: [Zr]123456(Cl)(Cl)([O]=C(N7[Zr]89%10%11(Cl)(Cl)([O]=C([N]2=C(N1c1c(cccc1C)C)c1ccccc1)c1ccccc1)([N](=C7c1ccccc1)c1c(cccc1C)C)[cH]1[cH]8[cH]9[cH]%11[cH]%101)c1ccccc1)[cH]1[cH]4[cH]5[cH]6[cH]31.C(Cl)Cl.C(Cl)Cl
• 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: 10.6392 ± 0.0001 Å
• b: 16.9432 ± 0.0002 Å
• c: 30.9376 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5576.88 ± 0.12 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: 0.0451
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No