Racemic cis-bis[bis(pyrimidin-2-yl)amine- κ N]bis(dicyanamido- κ N1)iron(II) dihydrate: synthesis, crystal structure and Hirshfeld surface analysis

The title compound, [Fe(C2N3)2(C8H7N5)2] · 2H2O, has been synthesized solvothermally and characterized by single-crystal X-ray diffraction. The octahedral iron coordination polyhedron contains two di(pyrimidin-2-yl)amine ligands coordinated in a bidentate fashion, and two monodentate dicyanimido ligands, each coordinated via a terminal N atom, with the latter in a cis orientation. The ligand configuration about the iron atom is chiral, although the compound crystallizes as a racemic mixture: the Fe — N distances (> 2.07   Å ) are characteristic of high-spin iron(II). In the crystal, an extensive series of N — H...N, O — H...N and O — H...O hydrogen bonds links the independent molecular components into a three-dimensional framework. The H atoms of both water molecules are disordered. The structure also features some π – π and anion – π interactions. The intermolecular interactions were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots. Comparisons are made with some related compounds.

Source: Acta Crystallographica Section E - September 26, 2023 Category: Chemistry Authors: Saadallah, Y. Setifi, Z. Jelsch, C. Setifi, F. Al-Douh, M.H. Satour, A. Glidewell, C. Tags: solvothermal synthesis iron complex dicyanamido ligands hydrogen bonding Hirshfeld surface analysis crystal structure research communications Source Type: research