title: Crystal structure and prediction.
abstract: The notion of structure is central to the subject of chemistry. This review traces the development of the idea of crystal structure since the time when a crystal structure could be determined from a three-dimensional diffraction pattern and assesses the feasibility of computationally predicting an unknown crystal structure of a given molecule. Crystal structure prediction is of considerable fundamental and applied importance, and its successful execution is by no means a solved problem. The ease of crystal structure determination today has resulted in the availability of large numbers of crystal structures of higher-energy polymorphs and pseudopolymorphs. These structural libraries lead to the concept of a crystal structure landscape. A crystal structure of a compound may accordingly be taken as a data point in such a landscape.
authors.affiliation: Molecular and Structural Biology Division, CSIR-Central Drug Research Institute, Lucknow 226 031, India.
authors.forename: Tejender S
authors.initials: TS
authors.lastname: Thakur
authors.forename: Ritesh
authors.initials: R
authors.lastname: Dubey
authors.forename: Gautam R
authors.initials: GR
authors.lastname: Desiraju
keywords: atom-atom potentials; crystal engineering; crystallization; landscape; polymorphism; protein folding; supramolecular synthon