GEOMETRICAL PACKING ANALYSIS OF MOLECULAR-COMPOUNDS

From a geometrical point of view the packing of molecules in crystal structures has been studied for 192 organic compounds. For this, Dirichlet domains of the atoms have been calculated by means of radical planes. These domains have been joined to packing polyhedra of the molecules. Two molecules are called adjacent if their packing polyhedra share faces. Utilizing this concept, coordination numbers have been calculated and a classification of structures into packing types has been performed with the aid of packing graphs. As a result, coordination number 14 was calculated more frequently (94 structures) than 12 (46 structures). In total, 51 packing types have been found, 9 of which stand out because of their frequency. It should be noted that two packing types with coordination number 14 show frequencies (18 and 17) comparable to those of the types ccp, bcc, and hep (32, 30, and 11, respectively). © by Akademische Verlagsgesellschaft, Wiesbaden 1979