Crystals of the title compound, C14H8Cl6O4S, are twinned by inversion, with unequal components [0.85 (3):0.15 (3)]. The asymmetric unit contains two independent molecules that are related by a pseudo-inversion center. The Car-O [1.393 (9) and 1.397 (9) Å] and ester S-O bond lengths [1.600 (5) and 1.590 (5) Å] of both molecules are comparable to the structurally related 2,3,5,5-trichlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate. The dihedral angles between the benzene rings in the two molecules are 37.8 (2) and 35.0 (2)°.
Digital Object Identifier (DOI)
This research was supported by grants ES05605, ES013661 and ES017425 from the National Institute of Environmental Health Sciences, NIH.
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: YK2088).
Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536813007976/yk2088sup1.cif
Structure factors: contains datablock I. DOI: 10.1107/S1600536813007976/yk2088Isup2.hkl
Supporting information file. DOI: 10.1107/S1600536813007976/yk2088Isup3.cml
3D view of crystallographic information
Lehmler, Hans-Joachim; He, Xianran; Duffel, Michael W.; and Parkin, Sean, "3,4',5-Trichlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate" (2013). Chemistry Faculty Publications. 11.