S–(CF3)Thianthrenium and S–(CF3)dibenzothiophenium cations form potent chalcogen bonds (ChBs) with [Mo(CO)5CN]−, yielding S2N2 supramolecular motifs. Crystal structures reveal shorter S⋯N contacts opposite the CF3 group compared to the aryl substituents. The energetic features of the ChBs have been studied using DFT calculations demonstrating the structure guiding role of ChBs.
T. Streit, R. M. Gomila, R. Sievers, A. Frontera and M. Malischewski, CrystEngComm, 2024, 26, 594 DOI: 10.1039/D3CE01155K
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