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. 2021 Nov 4;6(Pt 11):x211142.
doi: 10.1107/S2414314621011421. eCollection 2021 Nov.

(4-Butyl-1-methyl-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

Kassandra T Castaldi  1 , Andrei V Astashkin  2 , Daniel R Albert  1 , Edward Rajaseelan  1
Affiliations

(4-Butyl-1-methyl-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

Kassandra T Castaldi et al. IUCrdata. .

Abstract

A new triazole-based N-heterocyclic cationic carbene iridium(I) complex with a tetra-fluorido-borate counter-anion, [Ir(C8H12)(C7H13N3)(C18H15P)]BF4, has been synthesized and structurally characterized. The IrI atom of the cationic complex has an expected square-planar coordination environment with unexceptional bond lengths. There are several close F⋯H contacts between the cations and the anions in the range 2.36-2.58 Å, stabilizing the orientation of the out-sphere [BF4 -] counter-anion. In the crystal, C-H⋯π(ring) inter-actions are observed that orient the phenyl rings of the tri-phenyl-phosphane ligands.

Keywords: N-heterocyclic carbenes; cationic complexes; crystal structure; iridium.

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Figures

Figure 1
Figure 1
The mol­ecular entities in the crystal structure of the title compound (4). Displacement ellipsoids are drawn at the 50% probability level.
Figure 2
Figure 2
Crystal packing unit-cell diagram of the title compound (4) shown along the a axis. Hydrogen-bonding inter­actions between F and H atoms are shown as dotted green lines. Add axis labels
Figure 3
Figure 3
View of the title compound (4) showing T-shaped distorted perpendicular inter­actions arising from C—H⋯π(ring) inter­actions between a hydrogen atom on a phenyl ring (H9) and a phenyl ring (C13–C18) of tri­phenyl­phosphane. [Symmetry code: (i) −x + 2, −y + 1, −z + 1].
Figure 4
Figure 4
Reaction scheme for the synthesis of the N-heterocyclic carbene (2) and subsequent formation of the title compound (4).
See this image and copyright information in PMC

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