Structure determination of the low-temperature phase of tertiary butyl cyanide by the constrained profile refinement of the powder diffraction pattern

Abstract

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.