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

J C Frost, Alan J. Leadbetter, Robert M. Richardson, Richard C. Ward, John W. Goodby, George W. Gray, G. Stuart Pawley

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)179-192
Number of pages14
JournalJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
Volume78
Issue number1
DOIs
Publication statusPublished - 1982

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