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Issue 1, 2009
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Hirshfeld surface analysis

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Abstract

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.

Graphical abstract: Hirshfeld surface analysis

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Article information


Submitted
16 Oct 2008
Accepted
10 Nov 2008
First published
21 Nov 2008

CrystEngComm, 2009,11, 19-32
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Hirshfeld surface analysis

M. A. Spackman and D. Jayatilaka, CrystEngComm, 2009, 11, 19
DOI: 10.1039/B818330A

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