Work

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

Year: 2025

Type: article

Abstract: The title compound, [Fe(C 18 H 11 N 6 O) 2 ]·2CH 3 OH, crystallizes in the orthorhombic space group Pbcn (No. 60) with half of the complex molecule and a methanol molecule in the asymmetric unit. In the complex, the two tridentate 3-(benzofuran-6-yl)-5-[6-(1 H -pyrazol-1-yl)pyridin-2-yl]-4 H -1,2,4-triazol ligands meridionally bind to the central Fe II ion through the N atoms of the heterocyclic groups, forming a pseudo-octahedral 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 quantify the interaction energies in the crystal.

Source: Acta Crystallographica Section E Crystallographic Communications

DOI: 10.1107/s2056989025008655