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Volumn 4, Issue 11, 1998, Pages 2136-2141

Hirshfeld surfaces: A new tool for visualising and exploring molecular crystals

Author keywords

Crystal engineering; Crystal packing; Graphics; Molecular surfaces; Solid state structures

Indexed keywords

ARTICLE; CHEMICAL ENGINEERING; CHEMICAL STRUCTURE; CRYSTAL; CRYSTAL STRUCTURE; STRUCTURE ANALYSIS;

EID: 0031798154     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3765(19981102)4:11<2136::AID-CHEM2136>3.0.CO;2-G     Document Type: Article
Times cited : (817)

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    • This is not a necessary restriction. We can readily envisage a generalisation to any condensed phase; for example, snapshots from a liquid simulation would yield Hirshfeld surfaces, but different ones for each molecule. Likewise, the partitioning scheme can be readily applied to extended covalent networks like diamond, or even ionic solids: in these cases atomic (or ionic) surfaces would be obtained.
    • This is not a necessary restriction. We can readily envisage a generalisation to any condensed phase; for example, snapshots from a liquid simulation would yield Hirshfeld surfaces, but different ones for each molecule. Likewise, the partitioning scheme can be readily applied to extended covalent networks like diamond, or even ionic solids: in these cases atomic (or ionic) surfaces would be obtained.
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    • The transition from β to α occurs as the temperature is lowered to 31 °C, and orientational disordering has been observed in these phases.
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    • H, might reveal different packing efficiencies, but it is clear from Table 1 and other examples that Hirshfeld surfaces exclude between 6% and less than 1% of the crystal volume as void space, and this very small fraction is determined largely by the complexity of the molecule
    • H, might reveal different packing efficiencies, but it is clear from Table 1 and other examples that Hirshfeld surfaces exclude between 6% and less than 1% of the crystal volume as void space, and this very small fraction is determined largely by the complexity of the molecule.
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