Crystal packing analysis of in situ cryocrystallized 2,2,2-tri-fluoro-aceto-phenone

Crystals of the liquid compound 2,2,2-tri-fluoro-aceto-phenone (TFAP, C₈H₅F₃O) were obtained using the state-of-art in situ cryocrystallization technique. TFAP crystallizes in the monoclinic space group C2/c, and its crystal structure is mainly stabilized by a set of C-H⋯F, C-H⋯O, F⋯F and F⋯O supra-molecular contacts. The overall mol-ecular arrangement shows the formation of mol-ecular sheets parallel to the bc plane, which are in turn stacked along the a-axis direction. The weak inter-actions have been studied thoroughly, performing both a Hirshfeld surface analysis and theoretical calculations, to obtain the inter-molecular inter-action energies. A structural comparison of this compound with the previously reported substituted analogs was also carried out, showing a qualitative difference in terms of packing behaviour.