Fucke, Katharina published the artcileInsights into the Crystallisation Process from Anhydrous, Hydrated and Solvated Crystal Forms of Diatrizoic Acid, Application In Synthesis of 117-96-4, the main research area is crystallization solvation mol structure crystal growth polymorphism diatrizoic acid; crystallography; halogen bonds; lattice energy calculation; neutron diffraction; polymorphism.
Diatrizoic acid (DTA), a clin. used X-ray contrast agent, crystallizes in two hydrated, three anhydrous and nine solvated solid forms, all of which have been characterized by X-ray crystallog. Single-crystal neutron structures of DTA dihydrate and monosodium DTA tetrahydrate have been determined All of the solid-state structures have been analyzed using partial at. charges and hardness algorithm (PACHA) calculations Even though in general all DTA crystal forms reveal similar intermol. interactions, the overall crystal packing differs considerably from form to form. The water of the dihydrate is encapsulated between a pair of host mols., which calculations reveal to be an extraordinarily stable motif. DTA presents functionalities that enable hydrogen and halogen bonding, and while an extended hydrogen-bonding network is realized in all crystal forms, halogen bonding is not present in the hydrated crystal forms. This is due to the formation of a hydrogen-bonding network based on individual enclosed water squares, which is not amenable to the concomitant formation of halogen bonds. The main interaction in the solvates involves the carboxylic acid, which corroborates the hypothesis that this strong interaction is the last one to be broken during the crystal desolvation and nucleation process.
Chemistry – A European Journal published new progress about Crystal growth. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Application In Synthesis of 117-96-4.
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem