Information card for entry 4067165

Structure parameters

• Formula: C33 H41 Cl2 N3 O Zr
• Calculated formula: C33 H41 Cl2 N3 O Zr
• SMILES: [Zr]12345(Cl)(Cl)([N](=C(C(=C(N1c1ccccc1)C)C#N)C)c1c(cccc1C(C)C)C(C)C)[cH]1[cH]4[cH]5[cH]3[cH]21.O1CCCC1
• 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: 10.2577 ± 0.0001 Å
• b: 13.2092 ± 0.0002 Å
• c: 13.6742 ± 0.0003 Å
• α: 72.173 ± 0.001°
• β: 87.628 ± 0.001°
• γ: 68.432 ± 0.002°
• Cell volume: 1635.03 ± 0.05 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No