Information card for entry 4072028

Structure parameters

• Formula: C25 H B Cu F21 N6 O
• Calculated formula: C25 H B Cu F21 N6 O
• SMILES: C(#[O])[Cu]12[n]3c(C(F)(F)F)c4c(c(c(c(c4F)F)F)F)n3[BH](n3c4c(c(C(F)(F)F)[n]13)c(c(c(c4F)F)F)F)n1c3c(c(C(F)(F)F)[n]21)c(c(c(c3F)F)F)F
• 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: 9.415 ± 0.0006 Å
• b: 11.6353 ± 0.0008 Å
• c: 28.0159 ± 0.0016 Å
• α: 90°
• β: 94 ± 0.003°
• γ: 90°
• Cell volume: 3061.6 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No