Research Article: [2-Butyl-4-(4-tert-butyl­benz­yl)-1,2,4-triazol-3-yl­idene]chlorido[(1,2,5,6-η)-cyclo­octa-1,5-diene]iridium(I)

Date Published: February 01, 2012

Publisher: International Union of Crystallography

Author(s): Gary S. Nichol, David P. Walton, Laura J. Anna, Edward Rajaseelan.


In the title compound, [IrCl(C8H12)(C17H25N3)], the IrI ion has a distorted square-planar coordination geometry. The N-heterocyclic carbene ligand has an extended S-shaped conformation. The butyl group was refined using a two-part 1:1 disorder model. In the crystal, three unique weak C—H⋯Cl contacts are present. Two of these form a motif described as R21(6) in graph-set notation, while a third forms an R22(8) motif about a crystallographic inversion center. The result is a chain structure which extends parallel to the crystallographic a axis.

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For steric and electronic effects in related N-heterocyclic carbene (NHC) ligands, see: Gusev (2009 ▶). For the synthesis, structures and dynamics of related NHC rhodium and iridium complexes, see: Köcher & Herrmann (1997 ▶); Wang & Lin (1998 ▶); Chianese et al. (2004 ▶); Herrmann et al. (2006 ▶); Nichol et al. (2009 ▶, 2010 ▶, 2011 ▶); Lu et al. (2011 ▶); Huttenstine et al. (2011 ▶). For the catalytic activity of related complexes, see: Hillier et al. (2001 ▶); Albrecht et al. (2002 ▶); Gnanamgari et al. (2007 ▶).