Affiliations 

  • 1 Department of Chemistry, Periyar Maniammai Institute of Science & Technology, Thanjavur, Tamilnadu-613403, India
  • 2 Department of Chemistry, Bishop Heber College, Tiruchirappalli, Tamilnadu-620017, India
  • 3 X-ray Crystallography Unit School of Physics University Sains Malaysia 11800 USM Penang Malaysia
IUCrdata, 2024 Nov;9(Pt 11):x241120.
PMID: 39649093 DOI: 10.1107/S2414314624011209

Abstract

The title compound, C5H4Cl2N2, crystallizes with one mol-ecule in the asymmetric unit. In the crystal, the mol-ecular entities are assembled through strong N-H⋯N hydrogen bonding, forming supra-molecular chains extending along the b-axis direction. These chains are inter-connected by offset π-π stacking inter-actions and consolidated by halogen-π inter-actions. The mol-ecular inter-actions were qu-anti-fied by Hirshfeld surface analysis, showing the significant contributions of Cl⋯H/H⋯Cl (40.1%), H⋯H (15.7%) and N⋯H / H⋯N (13.1%) inter-actions. Energy framework analysis using the CE-B3LYP/6-31 G(d,p) basis set revealed that Coulombic inter-actions make a considerable contribution to the total energy and crystal packing.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.