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Organic Compounds

  • Kenneth Shankland
Conference paper
Part of the NATO Science for Peace and Security Series B: Physics and Biophysics book series (NAPSB)

Abstract

For many years, powder X-ray diffraction was used primarily as a fingerprinting method for phase identification in the context of molecular organic materials. In the early 1990s, with only a few notable exceptions, structures of even moderate complexity were not solvable from PXRD data alone. Global optimisation methods and highly-modified direct methods have transformed this situation by specifically exploiting some well-known properties of molecular compounds. This chapter will consider some of these properties.

Keywords

Global Optimisation Atom Type Cambridge Structural Database Global Optimisation Method Molecular Connectivity 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgements

I am especially grateful to the staff of the CCDC in Cambridge, with whom we have explored the applicability to powder diffraction of many of the tools mentioned here.

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Copyright information

© Springer Science+Business Media Dordrecht 2012

Authors and Affiliations

  1. 1.School of PharmacyUniversity of ReadingReadingUK

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