Information card for entry 8000154

Structure parameters

• Formula: C53 H56 N2 Zr
• Calculated formula: C53 H56 N2 Zr
• SMILES: C1(CN(c2c(cccc2C)C)[Zr](Cc2ccccc2)(Cc2ccccc2)(Cc2ccccc2)[N]=1c1c(cccc1C)C)Cc1ccccc1.c1(ccccc1)C
• Title of publication: Benzylation of α-Diimine Ligands Bound to Zirconium and Hafnium. A New Convenient Route to Olefin Polymerization Catalysts
• Authors of publication: Mashima, Kazushi; Ohnishi, Ryuji; Yamagata, Tsuneaki; Tsurugi, Hayato
• Journal of publication: Chemistry Letters
• Year of publication: 2007
• Journal volume: 36
• Journal issue: 12
• Pages of publication: 1420
• a: 11.0235 ± 0.0007 Å
• b: 12.4819 ± 0.0008 Å
• c: 16.7108 ± 0.0012 Å
• α: 97.217 ± 0.002°
• β: 97.205 ± 0.002°
• γ: 108.524 ± 0.002°
• Cell volume: 2129.2 ± 0.2 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No