Crystal structure, Hirshfeld surface and energy framework analysis of bis-{3-(benzo-furan-6-yl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-1<i>H</i>-1,2,4-triazol-1-ido}iron(II) methanol disolvate.

ABSTRACT: The title compound, [Fe(C₁₈H₁₁N₆O)₂]·2CH₃OH, crystallizes in the ortho-rhom-bic space group Pbcn (No. 60) with half of the complex mol-ecule and a methanol mol-ecule in the asymmetric unit. In the complex, the two tridentate 3-(benzo-furan-6-yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol ligands meridionally bind to the central Fe^II ion through the N atoms of the heterocyclic groups, forming a pseudo-octa-hedral coordination sphere. In the crystal, C-H(pz)⋯π(ph) and C-H⋯N/C/O interactions consolidate the structure. Energy framework analysis at the B3LYP/6-31 G(d,p) theory level was performed to qu-antify the inter-action energies in the crystal.

SUBMITTER: Terpeliuk I 

PROVIDER: S-EPMC12589848 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature