Information card for entry 7017620

Structure parameters

• Formula: C62 H37 B Cl4 F15 N3 P2 Zr
• Calculated formula: C62 H37 B Cl4 F15 N3 P2 Zr
• SMILES: [Zr]12345(Cl)(Cl)([N](=P(C(=P(N1c1ccccc1)(c1ccccc1)c1ccccc1)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)(c1ccccc1)c1ccccc1)c1ccccc1)[cH]1[cH]3[cH]4[cH]5[cH]21.C(Cl)Cl
• 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: 11.288 ± 0.0001 Å
• b: 13.1301 ± 0.0002 Å
• c: 20.3011 ± 0.0003 Å
• α: 87.214 ± 0.001°
• β: 81.712 ± 0.001°
• γ: 78.068 ± 0.001°
• Cell volume: 2912.57 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No