Information card for entry 4073334

Structure parameters

• Formula: C40 H23 B F15 N3 Zr
• Calculated formula: C40 H23 B F15 N3 Zr
• SMILES: [Zr]123456789([N]#C/C=C(/N[B](c%10c(F)c(F)c(F)c(F)c%10F)(c%10c(F)c(F)c(F)c(F)c%10F)c%10c(F)c(F)c(F)c(F)c%10F)C)([NH]=C(C)c%10ccccc8%10)([cH]8[cH]1[cH]2[cH]3[cH]48)[cH]1[cH]5[cH]6[cH]7[cH]91
• 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: 30.7452 ± 0.0017 Å
• b: 14.0485 ± 0.0007 Å
• c: 18.9224 ± 0.0009 Å
• α: 90°
• β: 102.14 ± 0.004°
• γ: 90°
• Cell volume: 7990.3 ± 0.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• 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: 0.0459
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No