Multicomponent Solvate Crystals of 3,5-Dinitrobenzoic Acid and Acetamide and CSD Analysis of Solvates

Twelve multicomponent solvate crystals (cocrystal solvates)
of
3,5-dinitrobenzoic acid and acetamide were synthesized via slow evaporation
method. All crystalline materials were characterized by single-crystal
X-ray diffraction. All cocrystal solvates are isostructural, and crystal
packing forms continuous channels where some solvent molecules are
connected via weak intermolecular interactions with 3,5-dinitrobenzoic
acid and acetamide. All multicomponent solvate crystals encompass
amide–amide dimer homo synthons and form R22 (8) motifs.
Moreover, the phase purity of solvate crystals was analyzed by powder
X-ray diffraction. Further, most of the cocrystal solvates were analyzed
by nuclear magnetic resonance and differential scanning calorimetry.
Cambridge structural database analysis categorizes solvate propensity
in single-crystal structures. The importance of hydrogen bond donor/acceptor
nature, size, and shape of solvents is also discussed in the context
of crystallization and crystal packing.