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November 21, 2008CrystEngComm

Hirshfeld surface analysis

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Authors

MSMark A. SpackmanThe University of Western AustraliaDJDylan JayatilakaThe University of Western Australia

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Implication

Methodological overview demonstrates unbiased mapping of intermolecular interactions in molecular crystals, highlighting a holistic approach to crystal packing analysis.

Key Points

  • To describe the utility of Hirshfeld surface analysis as a comprehensive framework for examining molecular crystal structures and intermolecular interactions.
  • Assessed Hirshfeld surface-based computational tools as an alternative to traditional atom-pair distances, angles, and standard packing diagrams.
  • Applied full-molecule surface mapping to systematically capture and analyze all intermolecular contacts.
  • Hirshfeld surface tools provide an unbiased identification of all intermolecular close contacts across crystal structures.
  • The method treats molecules as complete organic wholes, fundamentally improving the interpretation and visualization of crystal packing phenomena.

Cite This Study

Spackman et al. (2008) studied this question.

synapsesocial.com/papers/69d762ccf44a16d01ef30bdehttps://doi.org/10.1039/b818330a
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