Structure determination of the low-temperature phase of tertiary butyl cyanide by the constrained profile refinement of the powder diffraction pattern
- 1 January 1982
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 78 (1) , 179-192
- https://doi.org/10.1039/f29827800179
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.Keywords
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