The disorder of perfluoroalkyl chains in crystals: Two case histories of interpretation and refinement

Perfluoroalkyl chains in solids are highly disordered in a wide range of temperatures. Poor attention is typically given to this problem in crystallographic studies to the point that no attempt is frequently made in order to model the collected data and disorder remains even unmentioned in a large number of single crystal reports. This paper presents a short analysis of the problems related with this disorder. Two simple crystal structures, namely the halogen bonded adducts; between N,N,N',N'-tetramethyl-1,4-phenylendiamine and alpha,omega-diiodoperfluorobutane or alpha,omega-diiodoperfluorohexane are discussed in details in order to suggest some simple and basic principles for the refinement of perfluoroalkyl chains in single crystal structural studies. (C) 2009 Elsevier B.V. All rights reserved.