Structure determination and phase transition behaviour of mesitylene
Ibberson R. M.1, Parsons S.2, Natkaniec I.3,4, Hołderna-Natkaniec K.5
- 1ISIS Facility, CCLRC-Rutherford Appleton Laboratory, Chilton, Didcot, OX11 0QX, United Kingdom
- 2School of Chemistry, University of Edinburgh, King's Buildings, West Mains Road, Edinburgh, EH9 3JJ, United Kingdom
- 3Frank Laboratory of Neutron Physics, Joint Institute for Nuclear Research, 141980 Dubna, Russian Federation
- 4H. Niewodniczanski Institute of Nuclear Physics, Polish Academy of Sciences, 31-342 Krakow, Poland
- 5Institute of Physics, A. Mickiewicz University, 61-614 Poznan, Poland
Zeitschrift fur Kristallographie, Supplement, 2 (26), pp.575-580, 2007
DOI::
Abstract:
The crystal structures of three low-temperature phases of perdeuteromesitylene, 1,3,5-trimethylbenzene (CD3)3C 6D3, have been determined using high-resolution neutron powder diffraction. The equilibrium phase I structure is cubic, in the space group P213, with the molecule situated on a 3-fold symmetry axis. Phase II, obtained by freezing over-cooled liquid, is monoclinic, in the space group P21/c, and comprises one molecule in the asymmetric unit with disordered methyl groups. The phase III structure is triclinic and is reached through a displacive transition at ca. 100 K from the phase II structure. Complementary X-ray single crystal studies confirm the phase II crystal structure and also confirm a fourth and previously unreported phase. © by Oldenbourg Wissenschaftsverlag.
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