The spectroscopic characterization (¹H, ¹³C{¹H} 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 P2₁/n. The unit cell parameters are a = 7.9959(3) Å, b = 6.4348(3) Å, c = 22.4924(9) Å, β = 100.108(4)°, V = 1139.32(8) ų, Z = 4, R_gt(F) = 0.0278, wR_ref(F²) = 0.0667. The packing of 1 is dominated by S⋯O and S⋯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⋯O and S⋯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⋯H and C⋯S indicated by E values above 1.30. The interaction energies between molecular pairs revealed the importance of the weak O⋯H and C⋯S interactions in stabilizing the molecular structure of 1.

Graphic Abstract

Single crystal X-ray structure analysis, DFT calculations and Hirshfeld surface analysis to identify intermolecular interactions within the solid state structure of bis(3-thienoyl) disulfide (1).

中文翻译：

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双(3-噻吩酰基)二硫化物的晶体结构和Hirshfeld表面分析

通过检查双（3-噻吩酰基）二硫化物 ( 1 )的 Hirshfeld 表面完成的光谱表征（¹ H、¹³ C{ ¹ H} NMR、UV-Vis）和单晶 X 射线衍射（scXRD）分析是描述。标题化合物1在单斜空间群P 2 ₁ / n 中结晶。晶胞参数为a  = 7.9959(3) Å, b  = 6.4348(3) Å, c  = 22.4924(9) Å, β  = 100.108(4)°, V  = 1139.32(8) Å ³ , Z  = 4, R _gt ( F) = 0.0278, wR _ref ( F ² ) = 0.0667。1的堆积以 S⋯O 和 S⋯S 相互作用为主，给出了平行于（101）的二维层结构。X 射线晶体结构分析显示1的堆积以 S⋯O 和 S⋯S 相互作用为主，给出了平行于（101）的二维层结构。使用 Hirshfeld 表面方法分析了1中的分子间相互作用，包括 2D 指纹图和富集率 ( E )，这表明最有利的分子间接触是E表示的 O⋯H 和 C⋯S值高于 1.30。分子对之间的相互作用能揭示了弱 O⋯H 和 C⋯S 相互作用在稳定1的分子结构中的重要性。

图形摘要

单晶 X 射线结构分析、DFT 计算和 Hirshfeld 表面分析，以确定双（3-噻吩酰基）二硫化物固态结构内的分子间相互作用 ( 1 )。