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.
Original language | English |
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Pages (from-to) | 179-192 |
Number of pages | 14 |
Journal | Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics |
Volume | 78 |
Issue number | 1 |
DOIs | |
Publication status | Published - 1982 |