Information card for entry 4074486

Structure parameters

• Formula: C63 H50 Al F15 N2 Zr
• Calculated formula: C63 H50 Al F15 N2 Zr
• SMILES: [Zr]12(n3cccc3C=[N]1c1c(cccc1C(C)C)C(C)C)(Cc1ccccc1)(Cc1ccccc1)[CH]1=[CH]2C=C(C[Al](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)C=C1.Cc1ccccc1
• Title of publication: Preparation and Characterization of a Zwitterionic (Iminopyrrolyl)zirconium Complex with Benzylaluminate Anion and Its Catalytic Performance for 1-Hexene Polymerization
• Authors of publication: Tsurugi, Hayato; Mashima, Kazushi
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 5210
• a: 11.4095 ± 0.0015 Å
• b: 21.711 ± 0.004 Å
• c: 22.396 ± 0.004 Å
• α: 90°
• β: 90.851 ± 0.006°
• γ: 90°
• Cell volume: 5547.1 ± 1.6 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.1336
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No