Crystal structure and Hirshfeld surfaces analysis of Heterocyclic-and circulenes

The crystal structure of the new diazatrioxa[9]circulene and tetrahydro-diazatetraoxa[10]circulene which represent first synthesized representatives “higher” hetero[n]circulenes with n>8, was analyzed in details. Hirshfeld surface analyses, d norm surfaces two-dimensional fingerprint plots were used to verify contributions different intermolecular interactions within tetrahydro-diazatetraoxa[10]circulene. analysis clarifies that most important contribution for packing is from H???H C???H both circulenes. shape-index shows case two sides molecules are involved same contacts neighbouring curvedness show flat patches characteristic planar stacking. Such face-to-face structural organization provides main charge transfer pathway [9]circulene. In [10]circulene, area much less, however, types modes can form such at useful more efficient transfer.