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

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.