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Crystal Structure and Hirshfeld Surface Analysis of Bis(3-thienoyl) Disulfide |
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| Authors: | Al Khalyfeh Khaled Taher Deeb Helal Wissam Korb Marcus Amarne Hazem Lang Heinrich |
| Institution: | 1.Department of Chemistry, Faculty of Natural Sciences, Al-Hussein Bin Talal University, Ma’an, 71111, Jordan ;2.Department of Chemistry, The University of Jordan, Amman, 11942, Jordan ;3.School of Molecular Sciences, The University of Western Australia, Crawley, Perth, WA, 6009, Australia ;4.Faculty of Natural Sciences, Institute of Chemistry, Inorganic Chemistry, Technische Universit?t Chemnitz, 09107, Chemnitz, Germany ; |
| Abstract: | 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) Å3, Z?=?4, Rgt(F)?=?0.0278, wRref(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 AbstractSingle 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).  |
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