Information card for entry 4072027

Structure parameters

• Formula: C26 H4 B Cu F21 N7
• Calculated formula: C26 H4 B Cu F21 N7
• SMILES: [Cu]12([n]3n(c4c(c3C(F)(F)F)c(F)c(F)c(F)c4F)[BH](n3[n]1c(c1c3c(F)c(F)c(F)c1F)C(F)(F)F)n1[n]2c(c2c1c(F)c(F)c(F)c2F)C(F)(F)F)[N]#CC
• Title of publication: A New Perfluorinated F21-Tp Scorpionate Ligand: Enhanced Alkane Functionalization by Carbene Insertion with (F21-Tp)M Catalysts (M = Cu, Ag)
• Authors of publication: Despagnet-Ayoub, Emmanuelle; Jacob, Kane; Vendier, Laure; Etienne, Michel; Álvarez, Eleuterio; Caballero, Ana; Díaz-Requejo, M. Mar; Pérez, Pedro J.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 18
• Pages of publication: 4779
• a: 17.9262 ± 0.001 Å
• b: 17.6733 ± 0.001 Å
• c: 9.2157 ± 0.0006 Å
• α: 90°
• β: 95.485 ± 0.003°
• γ: 90°
• Cell volume: 2906.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No