| Abstract: | The reaction of chlorosulfonyl isocyanate (ClSO2NCO) with anhydrous hydrogen fluoride (aHF) leads to the formation of ClSO2NHC(O)F. The title compound with a melting point of –38 °C is characterized by vibrational spectroscopy and a single crystal structure analysis. It crystallizes in the tetragonal space group I41/a with 16 formula units per unit cell. a = 11.1115(2) Å, c = 16.5654(6) Å. The experimental data are supported by quantum‐chemical calculations on the PBE1PBE/6‐311G(3pd,3df) level of theory. |
