Abstract
Systematic knowledge of the types, geometries and strengths of a wide variety of noncovalent interactions is crucial in many areas, for example supramolecular chemistry, crystal engineering, protein-ligand docking and rational drug design. A crystal structure is the archetypal supermolecule and every structure provides direct experimental observations of the types and geometries of those intermolecular interactions that are responsible for molecular aggregation in the crystalline state. Geometrical data derived from, for example, the Cambridge Structural Database (CSD) of small molecule crystal structures,1 can provide systematic knowledge of frequencies of formation, dimensions and directional preferences exhibited by specific non-covalent bonds.
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Allen, F.H. (1998). Relationships Between Experiment and Theory in the Study of Intermolecular Interactions. In: Gans, W., Boeyens, J.C.A. (eds) Intermolecular Interactions. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-4829-4_10
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DOI: https://doi.org/10.1007/978-1-4615-4829-4_10
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