Exploring the Crystal Structure Landscape of 3,5-Dinitrobenzoic Acid through Various Multicomponent Molecular Complexes

Seven new multicomponent crystals, including one hydrate, one solvate, one molecular salt, and four cocrystals, consisting of 3,5-dinitrobenzoic acid with various coformers were synthesized and presented. These coformers include 2-acetylpyridine, 3-cyanopyridine, flufenamic acid, dimethylaminobenzophenone, pyridoxine, theophylline, and thiourea. Both hydrogen-bonding and weaker intermolecular forces such as CH center dot center dot center dot pi bonding, pi-hole, and pi center dot center dot center dot pi contribute significantly to the overall packing scheme of each structure. Hirshfeld surfaces were used to identify these intermolecular forces. These structures were compared to those in the literature using the Cambridge Structural Database (CSD). These multicomponent crystals were characterized by single-crystal X-ray diffraction (SC-XRD) and differential scanning calorimetry (DSC).

Automated summary

Seven new multicomponent crystals, including various coformers, were synthesized and analyzed for their overall packing scheme with significant contributions from hydrogen-bonding and weaker intermolecular forces. Hirshfeld surfaces were used to identify these forces, and comparison with structures in the literature was done using the Cambridge Structural Database. The multicomponent crystals were characterized using single-crystal X-ray diffraction and differential scanning calorimetry.