Crystal structure and Hirshfeld surface analysis of aqua(1,10-phenanthroline-κ 2 N , N ′)bis[3-(2-sulfanylidene-2,3-dihydro-1,3-benzoxazol-3-yl)propanoato-κ O ]zinc(II) monohydrate
Year: 2026
Type: article
Abstract: The crystal structure of the title compound, [Zn(C 10 H 8 NO 3 S) 2 (C 12 H 8 N 2 )(H 2 O)]·H 2 O, is reported together with an analysis of its intermolecular interactions. The Zn II ion is five-coordinate, being bonded to two monodentate carboxylate O atoms from two crystallographically independent 3-(2-sulfanylidene-2,3-dihydro-1,3-benzoxazol-3-yl)propanoate ligands, two N atoms of a chelating 1,10-phenanthroline ligand and one water O atom. The coordination geometry is distorted square-pyramidal (τ 5 ≃ 0.30). Although the two carboxylate ligands adopt the same κ O coordination mode, they differ in their Zn—O bond lengths and in the conformations of their propanoate chains. In the crystal, O—H...O hydrogen bonds involving the coordinated and solvent water molecules link the complexes into one-dimensional ribbons parallel to [100], reinforced by C—H...O and C—H...S contacts. Additional consolidation is provided by π–π stacking interactions involving the phenanthroline and benzoxazoline-derived aromatic rings. Hirshfeld surface analysis shows that H...H (42.0%), H...O/O...H (19.1%), H...S/S...H (13.7%) and H...C/C...H (11.9%) contacts dominate the intermolecular surface, while C...C contacts (5.8%) are consistent with the observed π–π stacking.
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $500
OpenAlex ID: W7213984196