Design and understanding of solid-state and crystalline materials
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CrystEngComm, 2009, 11, 19 - 32, DOI: 10.1039/b818330a
Hirshfeld surface analysis
Mark A. Spackman and Dylan Jayatilaka
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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