Hirshfeld surface analysis

Mark A. Spackman; Dylan Jayatilaka

doi:10.1039/B818330A

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CrystEngComm

Issue 1, 2009

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Hirshfeld surface analysis

Mark A. Spackman and Dylan Jayatilaka

CrystEngComm, 2009, 11, 19-32

DOI: 10.1039/B818330A
Received 16 Oct 2008, Accepted 10 Nov 2008
First published on the web 21 Nov 2008

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In the last few years the analysis of molecular crystal structures using tools based on Hirshfeld surfaces has rapidly gained in popularity. This approach represents an attempt to venture beyond the current paradigm—internuclear distances and angles, crystal packing diagrams with molecules represented via various models, and the identification of close contacts deemed to be important—and to view molecules as “organic wholes”, thereby fundamentally altering the discussion of intermolecular interactions through an unbiased identification of all close contacts.

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