The crystal structure of phase I of bicyclo (2.2.2) octane at 265K
- 20 April 1981
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 14 (11) , 1537-1544
- https://doi.org/10.1088/0022-3719/14/11/015
Abstract
Single crystal X-ray diffraction data were collected and interpreted for the plastic phase of bicyclo (2.2.2) octane (CH(CH2CH2)3CH) at T=265K. In order to determine the structure of this phase, several refinement procedures are tried: Frenkel models (jump model and free rotation around threefold axes), decomposition of the orientational probability of molecules on symmetry-adapted functions. The best fit (Rw=4.7%) is obtained with the last model. The maximum of the orientational probability occurs when the threefold molecular and crystal axes are coincident. Around each (111) direction the molecular rotation is a 'quasi' free rotation.Keywords
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