@article {49990, title = {Synthesis, crystal structure and Hirshfeld surface analysis of 5-methyl-2-[(1,3-thia-zol-2-yl)sulfan-yl]-1,3,4-thia-diazole}, journal = {Acta Crystallographica Section E Crystallographic Communications}, volume = {81}, year = {2025}, month = {JUN}, pages = {569{\textendash}572}, type = {Article}, abstract = {

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 inter-molecular C{\textemdash}H...N hydrogen bonds, along with π{\textendash}π stacking inter-actions that contribute to the crystal cohesion. Hirshfeld surface analysis highlights significant inter-molecular inter-actions including, among others, N...H/H...N, S...H/H...S, and S...C/C...S contacts.

}, doi = {10.1107/S2056989025004980}, author = {Kinshakova, Ekaterina and Torambetov, Batirbay and Bharty, Manoj K. and Atashov, Aziz and Rasulov, Abdusamat and Kadirova, Shakhnoza and Gonnade, Rajesh G.} } @article {49988, title = {Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetra-aqua-bis-{2-[(5-methyl-1,3,4-thia-diazol-2-yl)sulfan-yl]acetato-κO}cobalt(II)}, journal = {Acta Crystallographica Section E Crystallographic Communications}, volume = {81}, year = {2025}, month = {JAN}, pages = {63{\textendash}68}, type = {Article}, abstract = {

A relatively strong hydrogen bond between one of the water mol-ecules and the non-coordinating carboxyl-ate O atom consolidates the conformation. In the crystal, inter-molecular hydrogen bonds lead to the formation of a complex tri-periodic structure. Hirshfeld surface analysis revealed that 30.1\% of the inter-molecular inter-actions 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.

}, doi = {10.1107/S2056989024011939}, author = {Kinshakova, Ekaterina and Torambetov, Batirbay and Kaur, Simranjeet and Ashurov, Jamshid and Kadirova, Shakhnoza} }