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.
Braun
Nils
N
Anorganisch-Chemisches Institut der Universität Heidelberg, Im Neuenheimer Feld 270, 69120 Heidelberg, Germany.
Huttner
Gottfried
G