Information card for entry 4112926

Structure parameters

• Formula: C35 H27 B Cl2 F10 N2 Si Zr
• Calculated formula: C35 H27 B Cl2 F10 N2 Si Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10([cH]1[cH]2[cH]3[cH]4%10)[Si](C)(C)[c]15[cH]6[cH]7[c]8([cH]91)CCC[B]([n]1cn(c2ccccc12)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Exploring CH-Activation Pathways in Bifunctional Zirconocene/Borane Systems
• Authors of publication: Michael Hill; Gerhard Erker; Gerald Kehr; Roland Fröhlich; Olga Kataeva
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 11046 - 11057
• a: 20.17 ± 0.001 Å
• b: 14.898 ± 0.001 Å
• c: 23.905 ± 0.001 Å
• α: 90°
• β: 92.44 ± 0.01°
• γ: 90°
• Cell volume: 7176.8 ± 0.7 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No