Structural Aspects of High-Efficiency Blue-Emitting 2,5-Bis(trimethylsilyl)thiophene-S,S-dioxide and Related Materials

2,5-Bis(trimethylsilyl)thiophene-S,S-dioxide is a member of a wider family of materials of interest with regard to photoluminescence properties, and has been shown to exhibit a high efficiency of blue fluorescence emission in the solid state. The crystal structure of this material has been determined directly from powder X-ray diffraction data using the Genetic Algorithm technique for structure solution, followed by Rietveld refinement. The structural properties of this material are assessed in the context of a series of related derivatives of thiophene-S,S-dioxide. Potential energy calculations suggest that structural differences within this family of materials can be rationalized in terms of competing intermolecular interactions promoting different structure types.