The results of X-ray crystallographic and computational studies of twelve 1,2,4-thiadiazole derivatives are reported. The effect of orientation of different parts of the molecules on crystal organization and hydrogen bond network were studied. DFT calculations were carried out in order to explore conformational preferences of the molecules inside and outside of crystal environment. The role of hydrogen bonds was found to be essential for the stabilization of conformationally strained molecules as well as for the packing density of such molecules in a crystal. Thermodynamic aspects of sublimation processes of the studied compounds were analyzed using temperature dependencies of their vapor pressure. Thermophysical characteristics of the molecular crystals were obtained and compared with the sublimation enthalpy and the structural parameters. The influence of crystal structure features on the sublimation enthalpy and on the melting temperature was analyzed.
