Abstract
The crystal and molecular structure of 0,0,0-propan-1,2,3-trithiobenzoate (3TBZ) has been determined by direct methods. Crystals are monoclinic,a=6.810(2),b=35.950(2),c=9.415(2) Å,β=94.78(2)°, space group P21/c,Z=4. The structure was refined using full-matrix least-squares toR=0.078,R w=0.064, 1957 reflections CuK α radiation, λ=1.5418 Å. The molecule has one relatively short S---C (methylene) intramolecular distance, S(2)---C(38)=3.440(4)Å, approximately 1.5 Å less than the shortest S---C distance observed in related crystal structures. An hypothesis related to this short contact is proposed in order to account for the unusual pyrolitic behavior of this compound in the solid state.
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Moore, J.C., Palmer, R.A. Crystal and molecular structure of 0,0,0-propan-1,2,3-trithionobenzoate (3TBZ): Implication for thermally induced solid-state transformation of 3TBZ. Journal of Crystallographic and Spectroscopic Research 21, 511–518 (1991). https://doi.org/10.1007/BF01160668
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DOI: https://doi.org/10.1007/BF01160668