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Unravelling an intricate network of interatomic interactions and their relations to different behaviours of chemical compounds is a 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 proved to be very helpful in addressing many important chemical problems in modern material 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 (and easily mined from huge databases) has a tremendous use in drug design, in the conception of materials for gas storage and separation applications, and in electronic devices development.