38640nas a2200205 45000080041000002450131000412100069001722600008002413000014002494900007002635203786500270100002638135700002538161700002238186700001838208700002338226700002438249700002438273856013738297 2025 eng d00aSynthesis, crystal structure and Hirshfeld surface analysis of 5-methyl-2-[(1,3-thia­zol-2-yl)sulfan­yl]-1,3,4-thia­diazole0 aSynthesis crystal structure and Hirshfeld surface analysis of 5m cJUN a569–5720 v813 a

The title compound, C6H5N3S3, consists of two biologically relevant heterocyclic units, suggesting potential biological activity and possible use as a ligand in metal complexation. The compound crystallizes in the monoclinic space group P21/c and features non-classical inter­molecular C—H⋯N hydrogen bonds, along with π–π stacking inter­actions that contribute to the crystal cohesion. Hirshfeld surface analysis highlights significant inter­molecular inter­actions including, among others, N⋯H/H⋯N, S⋯H/H⋯S, and S⋯C/C⋯S contacts.

1 aKinshakova, Ekaterina1 aTorambetov, Batirbay1 aBharty, Manoj, K.1 aAtashov, Aziz1 aRasulov, Abdusamat1 aKadirova, Shakhnoza1 aGonnade, Rajesh, G. uhttps://library.ncl.res.in/content/synthesis-crystal-structure-and-hirshfeld-surface-analysis-5-methyl-2-13-thia%C2%ADzol-2-ylsulfan01528nas a2200181 4500008004100000245020100041210006900242260000800311300001200319490000700331520076300338100002601101700002501127700002101152700002101173700002401194856012801218 2025 eng d00aSynthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetra­aqua­bis­{2-[(5-methyl-1,3,4-thia­diazol-2-yl)sulfan­yl]acetato-κO}cobalt(II)0 aSynthesis crystal structure Hirshfeld surface analysis and DFT c cJAN a63–680 v813 a

A relatively strong hydrogen bond between one of the water mol­ecules and the non-coordinating carboxyl­ate O atom consolidates the conformation. In the crystal, inter­molecular hydrogen bonds lead to the formation of a complex tri-periodic structure. Hirshfeld surface analysis revealed that 30.1% of the inter­molecular inter­actions are from H⋯H contacts and 20.8% are from N⋯H/H⋯N contacts. DFT calculations were performed to assess the stability and chemical reactivity of the compound by determining the energy differences between the HOMO and LUMO.

1 aKinshakova, Ekaterina1 aTorambetov, Batirbay1 aKaur, Simranjeet1 aAshurov, Jamshid1 aKadirova, Shakhnoza uhttps://library.ncl.res.in/content/synthesis-crystal-structure-hirshfeld-surface-analysis-and-dft-calculations-coordination