Information card for entry 4073335

Structure parameters

• Formula: C50 H22 B F21 N2 Zr
• Calculated formula: C50 H22 B F21 N2 Zr
• SMILES: [Zr]123456789([N](=C(c%10c9cccc%10)c9ccc(cc9)C(F)(F)F)/C(=N/[B](c9c(F)c(F)c(F)c(F)c9F)(c9c(F)c(F)c(F)c(F)c9F)c9c(F)c(F)c(F)c(F)c9F)C9C=CC(C=C9)C(F)(F)F)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: CC and CN Coupling of Nitriles Mediated by B(C6F5)3and Cp2ZrPh2
• Authors of publication: Choukroun, Robert; Lorber, Christian; Vendier, Laure
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 15
• Pages of publication: 3784
• a: 12.5777 ± 0.0012 Å
• b: 13.86 ± 0.003 Å
• c: 17.955 ± 0.002 Å
• α: 98.313 ± 0.013°
• β: 104.66 ± 0.009°
• γ: 116.4 ± 0.02°
• Cell volume: 2590.2 ± 0.9 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0851
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No