Information card for entry 7017619

Structure parameters

• Formula: C46 H33 B Cl2 F15 N3 Zr
• Calculated formula: C46 H33 B Cl2 F15 N3 Zr
• SMILES: [Zr]12345(Cl)(Cl)([N](=C(C(=C(N1c1ccccc1)C)C#[N][B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C)c1ccccc1)[cH]1[cH]5[cH]2[cH]3[cH]41.CCCCC
• Title of publication: Synthesis of [(π-cyano-P-nacnac)Cp] and [(π-cyano-nacnac)Cp]-zirconium complexes, and their remote activation for ethylene polymerization.
• Authors of publication: Rojas, Rene S.; Cabrera, Alan R.; Peoples, Brian C.; Spannhoff, Kirsten; Valderrama, Mauricio; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 4
• Pages of publication: 1243 - 1251
• a: 10.7744 ± 0.0002 Å
• b: 12.2695 ± 0.0003 Å
• c: 18.4381 ± 0.0004 Å
• α: 101.946 ± 0.001°
• β: 99.864 ± 0.001°
• γ: 91.168 ± 0.002°
• Cell volume: 2345.47 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No