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Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge

A. N. Nesmeyanov Institute of Organoelement Compounds, RAS. 28 Vavilova street, 119991 Moscow, Russia
Crystals 2019, 9(9), 478; https://doi.org/10.3390/cryst9090478
Received: 26 August 2019 / Revised: 10 September 2019 / Accepted: 12 September 2019 / Published: 13 September 2019
(This article belongs to the Special Issue Chemical Bonding in Crystals and Their Properties)
Intermolecular interactions of organic, inorganic, and organometallic compounds are the key to many composition–structure and structure–property networks. In this review, some of these relations and the tools developed by the Cambridge Crystallographic Data Center (CCDC) to analyze them and design solid forms with desired properties are described. The potential of studies supported by the Cambridge Structural Database (CSD)-Materials tools for investigation of dynamic processes in crystals, for analysis of biologically active, high energy, optical, (electro)conductive, and other functional crystalline materials, and for the prediction of novel solid forms (polymorphs, co-crystals, solvates) are discussed. Besides, some unusual applications, the potential for further development and limitations of the CCDC software are reported. View Full-Text
Keywords: cambridge structural database; crystal structures; knowledge-based analysis; intermolecular interactions; structure–property relations; supramolecular chemistry cambridge structural database; crystal structures; knowledge-based analysis; intermolecular interactions; structure–property relations; supramolecular chemistry
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MDPI and ACS Style

Vologzhanina, A.V. Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge. Crystals 2019, 9, 478.

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