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DENSITY ESTIMATION METHOD FOR INDIVIDUAL COMPOUNDS FROM X-RAY DIFFRACTION ANALYSIS OF THEIR SOLVATED FORMS

Кирилл Ю. Супоницкий, Татьяна К. Шкинева, Игорь Л. Далингер
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Abstract


The preparation of single crystals by solvent evaporation from solutions is frequently accompanied by the inclusion of solvent molecules in the crystal lattice, preventing direct use of X-ray structural analysis for determining the density during the evaluation of key physicochemical properties. In this work, we propose a method for estimating the density of individual compounds obtained as solvates on the basis of X-ray structural data and the analysis of atomic volumes. This method was verified on a series of nitrogen-containing heterocyclic compounds.

Keywords


pyrazole; tetrazole; triazole; furazan; quantum-chemical calculations; crystal hydrate; X-ray structural analysis.

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