Molecular structure by X-ray diffraction

Abstract

X-ray crystallography has matured over the course of the last century to be the method of choice for the determination of solid-state structure. This is reflected in the lack of new developments in methods for solving and refining structures by single crystal techniques, although some advances have been made in understanding the underlying methods and extending applications to address more difficult problems; most of these are in macromolecular crystallography rather than in the small molecule field. The main areas of progress have been in sample preparation, in X-ray source and detector technology, in the software required to process the data obtained, and in applying sophisticated statistical methods to the analysis. A major visible consequence of the continued importance of the science is that the main crystallographic databases continue to grow rapidly, each with similar doubling rates to those found for the last several decades.