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Leitz, Dominik; Stierstorfer, Karin; Kornath, Andreas (2018): Crystal Structure and Vibrational Spectra of ClSO2NHC(O)F. In: Zeitschrift für Anorganische und Allgemeine Chemie, Vol. 644, No. 8-9: pp. 411-414
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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 degrees C is characterized by vibrational spectroscopy and a single crystal structure analysis. It crystallizes in the tetragonal space group I4(1)/a with 16 formula units per unit cell. a = 11.1115(2) angstrom, c = 16.5654(6) angstrom. The experimental data are supported by quantum-chemical calculations on the PBE1PBE/6-311G(3pd,3df) level of theory.