CCL: Crysallographic structure Vs optimized

 Sent to CCL by: Justin Finnerty [justin.finnerty#uni-oldenburg.de]
 Crystal v Calc.
 One issue to be aware of is that the X-ray structure shows a time
 averaged structure. For example triphenylene is seen as planar at room
 temperature by X-ray, however this is the time-average of two twisted
 conformers. When the X-ray is taken at low temperature the two
 conformers can no-longer interconvert and you can detect the two
 structures.
 This is not usually a problem and is generally detected because the
 X-ray structure is calculated/predicted as close to a transition state
 between two conformers.
 Cheers
 	Justin
 --
 Dr Justin Finnerty
 Rm W3-1-165         Ph 49 (441) 798 3726
 Carl von Ossietzky Universität Oldenburg