A Crystallographic, Spectroscopic, and Computational Investigation of Carbonyl and Oxalyl Diisothiocyanate.

Carbonyl diisothiocyanate () and oxalyl diisothiocyanate () were synthesized by reactions of phosgene and oxalyl chloride with ammonium thiocyanate, respectively. Their structures were elucidated by single-crystal X-ray diffraction. exhibits weak intermolecular S-O contacts forming a loosely connected network of molecules, whereas exhibits weak intermolecular C-O contacts resulting in the formation of layers.