Do hydrogen bonding and noncovalent interactions stabilize nicotinamide-picric acid cocrystal supramolecular assembly?

A 1:1 stochiometric cocrystal of nicotinamide with picric acid (C12H8N5O8) has been synthesised successfully by solvent assisted grinding method and structure of the cocrystal is established by single crystal X-ray diffraction studies. The compound crystallizes in the orthorhombic space group Pbca with unit cell parameters: a = 7.7608 (11), b = 14.5110 (14), c = 24.751 (3) Å and Z = 8. The crystal structure was solved by direct methods and refined to R = 0.0723 for 1755 observed reflections. Current study has primarily focused on hydrogen bonding which is the driving force for the formation of cocrystal. Hirshfeld surfaces and fingerprint plots indicate that the structures are stabilized by O⋯H, N⋯H intermolecular interactions. In order to make a better understanding supercell model of nicotinamide-picric acid cocrystal (NICPIC) is created with crystallographic data. Based on this hydrogen bonding population, radial distribution function (RDF) and bulk properties are simulated via Molecular Dynamics (MD). Furthermore, DSC/TGA analysis indicates that the NICPIC maintains its crystallinity up to 195 °C, suggesting its higher stability compared to individual components.