Molecular complexes. Part XXI. Crystal and molecular structure of pyrene–1,3,5-trinitrobenzene

Abstract

Crystals of the title 1 : 1 molecular complex are triclinic, a= 6·77, b 16·35, c= 8·55 Å, α= 93·0, β= 101·3, γ= 95·6°, space group P, Z= 2. The structure has been determined by direct methods from diffractometer data with a novel modification of the |E| values and refined by least-squares to R 0·094 for 3232 reflections. The dimensions of the component molecules have been corrected for rigid-body thermal motion and are in agreement with those from previous work. The mode of donor–acceptor overlap of the molecules in the alternate plane-to-plane stack parallel to the a axis of the crystal gives near maximisation of the donor–acceptor charge-transfer interaction.