A synchrotron X-ray powder diffraction study of 4-(2,3,4-trifluorophenyl)-1,2,3,5-dithiadiazolyl. Crystal structure determination using a global optimisation method

Abstract

The crystal structure of the title compound, C₆H₂F₃CNSSN, containing two independent molecules in the asymmetric unit, was determined from synchrotron powder X-ray diffraction data using a global optimisation model building method and confirmed using rigid-body Rietveld refinement; the asymmetric unit contains two independent molecules linked through intermolecular S···S contacts at 3.25 and 3.30 Å.