Information card for entry 7102586

Structure parameters

• Formula: C40 H31 B F10 Si Zr
• Calculated formula: C40 H31 B F10 Si Zr
• SMILES: [Zr]123456789%10([c]%11([Si]([c]%125[cH]6[cH]7[cH]8[cH]9%12)(C)C)[cH]1[c]12[c]3([cH]4%11)CCC[B-]1(c1c([F]%10)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1.c1(ccccc1)C
• Title of publication: Formation of a bifunctional zirconocene complex that favours intramolecular -B(C6F5)2 addition to a Cp ring over sigma-ligand abstraction.
• Authors of publication: Hill, Michael; Kehr, Gerald; Erker, Gerhard; Kataeva, Olga; Fröhlich, Roland
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 8
• Pages of publication: 1020 - 1021
• a: 9.766 ± 0.001 Å
• b: 10.662 ± 0.001 Å
• c: 18.675 ± 0.001 Å
• α: 104.46 ± 0.01°
• β: 96.15 ± 0.01°
• γ: 109.47 ± 0.01°
• Cell volume: 1736.2 ± 0.3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0437
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No