title: Molecular and crystal properties of E-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal.
abstract: 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.
authors.affiliation: University of Antwerp, Department of Chemistry, Universiteitsplein 1, B-2610 Wilrijk, Antwerpen, Belgium. frank.blockhuys@ua.ac.be
authors.forename: Frank
authors.initials: F
authors.lastname: Blockhuys
authors.forename: Christophe M L
authors.initials: CM
authors.lastname: Vande Velde
authors.forename: Stefan T
authors.initials: ST
authors.lastname: Maes
authors.forename: Carl
authors.initials: C
authors.lastname: Peten
authors.forename: Herman J
authors.initials: HJ
authors.lastname: Geise
authors.forename: Christian
authors.initials: C
authors.lastname: Van Alsenoy
authors.forename: Albert T H
authors.initials: AT
authors.lastname: Lenstra