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Unravelling an intricate network of interatomic interactions and their relations to different behaviors of chemical compounds is key to the successful design of new materials for both existing and novel applications, from medicine to innovative concepts of molecular electronics and spintronics. X-ray crystallography has proven to be very helpful in addressing many important chemical problems in modern materials science and biosciences. Intertwined with computational techniques, it provides insights into the nature of chemical bonding and the physicochemical properties (including optical, magnetic, electrical, mechanical, and others) of crystalline materials, otherwise accessible by experimental techniques that are not so readily available to chemists. In addition to the advanced approaches in charge density analysis made possible by X-ray diffraction, the information collected over the years through this technique (which is easily mined from huge databases) has tremendous use in the design of new materials for medicine, gas storage, and separation applications as well as for electronic devices. This Special Issue contains two reviews and five articles that cover very different aspects of ‘composition–structure’ and ‘structure–property’ relations identified by X-ray diffraction and complementary techniques (from conventional IR and Raman spectroscopies to cutting-edge quantum chemical calculations) and their use in crystal engineering and materials science.

organofluorine compounds --- polymorphism --- QTAIM --- NCI --- quantum chemical calculations --- lattice energy --- intermolecular interactions --- F…F interactions --- boron cages --- dihydrogen bonds --- hirshfeld surface --- cambridge structural database --- crystal structures --- knowledge-based analysis --- structure–property relations --- supramolecular chemistry --- chalcogen bond --- halogen bond --- triiodide anion --- Raman spectroscopy --- thermal analysis --- thiazolo[2,3-b][1,3]thiazinium salts --- RNA structural motifs --- base-base interactions --- classification of base arrangement --- RNA crystallographic structures --- chiral thiophosphorylated thioureas --- chirality control --- nickel(II) complexes --- X-ray single crystal diffraction --- X-ray crystallography --- in situ crystallization --- Hirshfeld surface analyzes --- lattice energies --- packing motifs --- polymorph stability --- n/a --- F...F interactions --- structure-property relations