Static disorder in crystals of the anthracene–tetracyanobenzene charge transfer complex
- 15 March 1984
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 80 (6) , 2681-2688
- https://doi.org/10.1063/1.447064
Abstract
Crystals of anthracene TCNB are disordered at room temperature and undergo an order–disorder phase transformation on cooling. Calculation of the appropriate maps of potential energy environment as a function of concerted anthracene ring rotation, and subsequent rigid body refinement with published data for the room temperature crystal, showed that anthracene TCNB is statically disordered. Anthracene randomly occupies two positions at ±6° away from the crystallographic mirror plane. The disordered model converged at R=0.058 in the space group C2/m.Keywords
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