Information card for entry 7017621

Structure parameters

• Formula: C45 H39 Cl6 N3 P2 Zr
• Calculated formula: C45 H39 Cl6 N3 P2 Zr
• SMILES: [Zr]12345(Cl)(Cl)([N](=P(C(C#N)=P(N1c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51.C(Cl)Cl.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: 10.2317 ± 0.0002 Å
• b: 22.4233 ± 0.0004 Å
• c: 20.5016 ± 0.0005 Å
• α: 90°
• β: 98.196 ± 0.001°
• γ: 90°
• Cell volume: 4655.61 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.1991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No