Packing and molecular shape: layers of centred hexagons as a guiding principle

Braun, N.; Huttner, G.

doi:10.1107/S0108768105002247

Packing and molecular shape: layers of centred hexagons as a guiding principle

A set of 112 993 structures was analysed for a specific type of packing: Molecular structures for which the centres of molecules form layers of centred hexagons exceed a percentage of 30%. This result has been obtained by a newly developed algorithm, allowing the extraction of these structures automatically and showing correlations between molecular shape and the type of packing.

Keywords: packing; molecular shape; layers; centred hexagons.

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Packing and molecular shape: layers of centred hexagons as a guiding principle

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