Gas and crystal structures of CCl2FSCN

BERRUETA MARTÍNEZ, YANINA; RODRIGUEZ PIRANI, LUCAS SEBASTIÁN; ERBEN, MAURICIO FEDERICO; BOESE RONALD; REUTER, CHRISTIAN G.; VISHNEVSKIY, YURY V.; MITZEL, NORBERT W.; DELLA VÉDOVA, CARLOS OMAR

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2017 vol. 1132 p. 175 - 180

0022-2860

means of single-crystal X-ray (XRD) and gas electron diffraction (GED), respectively. In the gas phase the title molecule adopts two stable conformers, described by the FCeSC dihedral angle. The gaucheconformer(FC bond with respect to the SC bond) is more stable than the anti-conformer. In this work we present the first experimental evidence for the existence of the anti-CF2ClSCN form. In the solid state only the most stable gauche-conformer was found. Intermolecular interactions were detected in the crystal structure and analyzed. A structural comparison of the results with those of related species as CCl2FSCN, CCl3SCN and CH2ClSCN is presented.