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Crystal structure of 4,4'-bis-(4-bromo-phen-yl)-1,1',3,3'-tetra-thia-fulvalene.

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 ??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.

SUBMITTER: Rigin S

PROVIDER: S-EPMC6690463 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature

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Crystal structure of 4,4'-bis-(4-bromo-phen-yl)-1,1',3,3'-tetra-thia-fulvalene.

Rigin Sergei S Fonari Marina M

Acta crystallographica. Section E, Crystallographic communications 20190716 Pt 8

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 calcu ...[more]

PMID: 31417791

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