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(4-Butyl-1-ethyl-1,2,4-triazol-5-yl-idene)[(1,2,5,6-η)-cyclo-octa-1,5-diene](tri-phenyl-phosphane)iridium(I) tetra-fluorido-borate.

Timothy G LerchMichael R GauDaniel R AlbertEdward Rajaseelan
Published in: IUCrData (2024)
The title compound, [Ir(C 8 H 12 )(C 8 H 15 N 3 )(C 18 H 15 P)]BF 4 , a new triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetra-fluorido-borate counter-anion, crystallizes with two cations and two anions in the asymmetric unit of space group Pc . The Ir centers of the cations have distorted square-planar conformations, formed by a bidentate (η 2 + η 2 ) cyclo-octa-1,5-diene (COD) ligand, an N-heterocyclic carbene and a tri-phenyl-phosphane ligand with the NHC carbon atom and P atom being cis . In the extended structure, non-classical C-H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions. The carbon atoms of one of the COD ligands are disordered over adjacent sites in a 0.62:0.38 ratio.
Keyphrases
  • ionic liquid
  • molecular dynamics
  • electron transfer