Information card for entry 7017618

Structure parameters

• Formula: C23 H21 Cl2 N3 Zr
• Calculated formula: C23 H21 Cl2 N3 Zr
• SMILES: C1(=C(C#N)C(C)=[N]([Zr]2345(N1c1ccccc1)([cH]1[cH]4[cH]5[cH]3[cH]21)(Cl)Cl)c1ccccc1)C
• 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: 7.6639 ± 0.0001 Å
• b: 13.2857 ± 0.0002 Å
• c: 25.1922 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2565.08 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No