Fig. 1

Molecular herringbone layer packing for all investigated OSs. The unit cell axes a, b, c are shown in red, green and blue, the herringbone layer is in the a-b plane, other specific directions discussed in the main text are shown in yellow. The DFT highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of single molecules are depicted as isosurfaces for OSs where hole transfer and electron transfer is studied, respectively. See Supplementary Table 1 for references to the experimental crystal structures shown