Acta Crystallographica Section B

Structural Science

Volume 59, Part 6 (December 2003)

research papers

Acta Cryst. (2003). B59, 770-778 [ doi:10.1107/S0108768103021013 ]

Molecular and crystal properties of E-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal

F. Blockhuys, C. M. L. Vande Velde, S. T. Maes, C. Peten, H. J. Geise, C. Van Alsenoy and A. T. H. Lenstra

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.

Keywords: static disorder; solid-state study; high-energy conformer.


	Structure factor file (CIF format) (295.4 kbytes) Contains datablock bith93

	Structure factor file (CIF format) (296.9 kbytes) Contains datablock bith123

	Structure factor file (CIF format) (291.1 kbytes) Contains datablock bith173

	Structure factor file (CIF format) (302.3 kbytes) Contains datablock bith223

	Structure factor file (CIF format) (109.0 kbytes) Contains datablock bith293

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