Information card for entry 4065043

Structure parameters

• Formula: C32 H37 Cl2 N3 Zr
• Calculated formula: C32 H37 Cl2 N3 Zr
• SMILES: [Zr]123456(Cl)(Cl)([N](=C(C1(C(=[N]4c1ccccc1)C)C#N)C)c1c(cccc1C(C)C)C(C)C)[c]1([cH]2[cH]3[cH]6[cH]51)CC=C
• Title of publication: Synthesis and Structure of Bifunctional Zirconocene/Borane Complexes and Their Activation for Ethylene Polymerization
• Authors of publication: Rojas, Rene S.; Peoples, Brian C.; Cabrera, Alan R.; Valderrama, Mauricio; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard; Wiegand, Thomas; Eckert, Hellmut
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 23
• Pages of publication: 6372
• a: 13.7254 ± 0.0002 Å
• b: 13.7211 ± 0.0002 Å
• c: 16.1312 ± 0.0003 Å
• α: 90°
• β: 90.449 ± 0.001°
• γ: 90°
• Cell volume: 3037.86 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No