Electron diffraction tomography and X-ray powder diffraction on photoredox catalyst PDI

N,N-Bis(2,6-diisopropylphenyl)-perylene-3,4,9,10-bis(dicarboximide) (PDI-iPr) is starting to be widely used as a metal-free homogeneous photoredox catalyst. The crystal structure was determined by a combination of electron diffraction tomography and X-ray powder diffraction and further validated by DFT-D calculations. Surprisingly, the molecular geometry of PDI-iPr leads to voids in the packing.