The application of the constrained powder diffraction profile refinement program, EDINP, to determine the structure of the low-temperature phase (crystal II) of tertiary butyl cyanide (CD3)3CCN from neutron diffraction data is described. The structure has been refined at 5 and 147 K and the effect of the quality of the powder on the final parameters obtained from the refinement has been investigated. This work is the first step in a detailed investigation of structural changes through the order-disorder transition at 233 K.
|Number of pages||14|
|Journal||Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics|
|Publication status||Published - 1982|