Information card for entry 4065045

Structure parameters

• Formula: C62 H38 B2 Cl2 F25 N3 Zr
• Calculated formula: C62 H38 B2 Cl2 F25 N3 Zr
• SMILES: [Zr]12345(Cl)(Cl)([N](=C(C(=C(N3c3ccccc3)C)C#[N][B](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)C)c3c(cccc3C(C)C)C(C)C)[c]3([cH]1[cH]2[cH]5[cH]43)CCCB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 11.3834 ± 0.0002 Å
• b: 15.7024 ± 0.0003 Å
• c: 19.0552 ± 0.0004 Å
• α: 102.6 ± 0.001°
• β: 97.856 ± 0.001°
• γ: 107.27 ± 0.001°
• Cell volume: 3099.12 ± 0.11 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: 0.0987
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No