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Updated: Jul 1, 2026

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Crystal structure of 4,4'-bis-(4-bromo-phen-yl)-1,1',3,3'-tetra-thia-fulvalene
1Department of Chemistry, New Mexico Highlands University, Las Vegas, New Mexico, 87701, USA.
Abstract:
The mol-ecule of the title compound, C18H10Br2S4, has a C-shape, with C s mol-ecular symmetry. The dihedral angle between the planes of the di-thiol and phenyl rings is 8.35 (9)°. In the crystal, mol-ecules form helical chains along [001], the shortest inter-actions being π⋯S contacts within the helices. The inter-molecular inter-actions were investigated by Hirshfeld surface analysis. Density functional theory (DFT) was used to calculate HOMO-LUMO energy levels of the title compound and its trans isomer.
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