Information card for entry 4067166

Structure parameters

• Formula: C53 H39 B Cl2 F15 N3 Zr
• Calculated formula: C53 H39 B Cl2 F15 N3 Zr
• SMILES: [Zr]123456(Cl)(Cl)([N](=C(C1(C(=[N]2c1ccccc1)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)c1c(cccc1C(C)C)C(C)C)[cH]1[cH]5[cH]6[cH]3[cH]41.c1ccccc1
• Title of publication: Synthesis of a [(π-Cyano-nacnac)Cp]zirconium Complex and Its Remote Activation for Ethylene Polymerization
• Authors of publication: Cabrera, Alan R.; Schneider, Yanika; Valderrama, Mauricio; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard; Rojas, Rene S.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 6104
• a: 11.5478 ± 0.0001 Å
• b: 13.8426 ± 0.0002 Å
• c: 18.8875 ± 0.0003 Å
• α: 101.636 ± 0.001°
• β: 105.908 ± 0.001°
• γ: 106.604 ± 0.001°
• Cell volume: 2650.95 ± 0.07 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: 0.0746
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No