Crystal structure, Hirshfeld surface and energy framework analysis of bis{3-(benzofuran-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
The title compound, [Fe(C<sub>18</sub>H<sub>11</sub>N<sub>6</sub>O)<sub>2</sub>]·2CH<sub>3</sub>OH, crystallizes in the ortho-rhom-bic space group <i>Pbcn</i> (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-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-4<i>H</i>-1,2,4-triazol ligands meridionally bind to the central Fe<sup>II</sup> 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.
Authors
- Igor O. Fritsky
- Sergiu G. Shova (ORCID: https://orcid.org/0000-0002-1222-4373)
- Vladimir M. Аmirkhanov (ORCID: https://orcid.org/0000-0003-3499-267X)
- Maksym Seredyuk
- Kateryna Znovjyak (ORCID: https://orcid.org/0000-0003-4818-8658)
- Illia Terpeliuk
- Olexandr V. Oksiuta
Institutions
- Taras Shevchenko National University of Kyiv (UA)
- Institute of Macromolecular Chemistry (UA)
- Institute of Organic Chemistry (UA)
- Romanian Academy (RO)
Publication Details
- Journal
- Acta Crystallographica Section E Crystallographic Communications
- Published
- 2025-10-03
- DOI
- https://doi.org/10.1107/s2056989025008655
- Primary Topic
- Magnetism in coordination complexes
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Ministry of Education and Science of Ukraine
- Taras Shevchenko National University of Kyiv