Molecular and crystal properties of E-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal.
The crystal structure of E-1,2-bis(3-methoxy-2-thienyl)ethene (C12H12O2S2) has been determined at five different temperatures, i.e. room temperature (293), 223, 173, 123 and 93 K. The solid-state work is complemented by the results of theoretical calculations of energies, geometries, difference electron densities and atomic charges of the free molecule. Analysis revealed static disorder caused by a higher energy conformer of the title compound, probably contaminating the crystal during its growth. The results support the contention that the electrical properties are mainly governed by the carbon backbone.
Blockhuys
Frank
F
University of Antwerp, Department of Chemistry, Universiteitsplein 1, B-2610 Wilrijk, Antwerpen, Belgium. frank.blockhuys@ua.ac.be
Vande Velde
Christophe M L
CM
Maes
Stefan T
ST
Peten
Carl
C
Geise
Herman J
HJ
Van Alsenoy
Christian
C
Lenstra
Albert T H
AT