Crystal Structure and Hirshfeld Surface Analysis of Bis(3-thienoyl) Disulfide

The spectroscopic characterization (H-1, C-13{H-1} NMR, UV-Vis) and single-crystal X-ray diffraction (scXRD) analysis accomplished by inspection of the Hirshfeld surface of bis(3-thienoyl) disulfide (1) is described. The title compound 1 crystallizes in the monoclinic space group P2(1)/n. The unit cell parameters are a = 7.9959(3) angstrom, b = 6.4348(3) angstrom, c = 22.4924(9) angstrom, beta = 100.108(4)degrees, V=1139.32(8) angstrom(3), Z = 4 , R-gt(F)= 0.0278, wR(ref)(F-2) = 0.0667. The packing of 1 is dominated by S center dot center dot center dot O and S center dot center dot center dot S interactions, giving a 2D layer structure parallel to (101). The X-ray crystal structure analysis revealed the packing of 1 is dominated by S center dot center dot center dot O and S center dot center dot center dot S interactions, giving a 2D layer structure parallel to (101). The intermolecular interactions in 1 were analyzed using the Hirshfeld surface method including 2D fingerprint plots and enrichment ratios (E), which shows that the most favored intermolecular contacts are the O center dot center dot center dot H and C center dot center dot center dot S indicated by E values above 1.30. The interaction energies between molecular pairs revealed the importance of the weak O center dot center dot center dot H and C center dot center dot center dot S interactions in stabilizing the molecular structure of 1.

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