Information card for entry 4072026

Structure parameters

• Formula: C24 H B F21 N6 Tl
• Calculated formula: C24 H B F21 N6 Tl
• SMILES: C(c1c2c(c(c(c(c2n2[n]1[Tl]1[n]3c(C(F)(F)F)c4c(c(c(c(c4n3[BH]2n2c3c(c(C(F)(F)F)[n]12)c(c(c(c3F)F)F)F)F)F)F)F)F)F)F)F)(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: 9.6514 ± 0.0009 Å
• b: 18.1834 ± 0.0017 Å
• c: 18.2284 ± 0.0017 Å
• α: 64.197 ± 0.01°
• β: 89.612 ± 0.011°
• γ: 74.763 ± 0.011°
• Cell volume: 2757.4 ± 0.5 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: 0.0697
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No