A. Olejniczak, A. Katrusiak, P. Metrangolo
Feb 1, 2009
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0
Influential Citations
13
Citations
Journal
Journal of Fluorine Chemistry
Abstract
Abstract Intermolecular interactions and the role of fluorine substitution have been investigated for a halogenated-ethane anesthetic. 2-Bromo-2-chloro-1,1,1-trifluoroethane, BrClCHCF 3 (Halothane), has been in situ pressure frozen in a diamond anvil cell and its structure determined by single-crystal X-ray diffraction at 1.85(5) GPa/296 K. Crystal is triclinic, space group P 1 ¯ . In this racemic structure the enantiomorphic molecules are substitutionally disordered at the same general positions in that way that bromine and chlorine atoms occupy the same site at the 50:50 ratio. Despite the fact that only the Br and Cl atoms are disordered, the crystal packing is dominated by halogen⋯halogen and halogen⋯hydrogen interactions. This X-ray diffraction study provides structural explanation of considerably increased vapor pressure of Halothane compared to its hydrogenated analogue.