These results sparked our interest in this class of molecules as an opportunity to explore the use of CSP and the generation of ESF maps in the screening of a large set of related molecules. The question we address is: allowing for reorientation and permutation of the pyridine and pyrrole rings, how does molecular structure affect the crystal packing landscape and what is the impact on the charge transport properties of these molecular materials? For this study, we investigated 1 and an additional 27 isomeric molecules (2-28, Fig. ), performing CSP on each molecule and charge mobility calculations on the low energy crystal structures. The set of molecules includes the twofold symmetrical (C 2v , 1-16) and the 12 asymmetric molecules (C s , 17-28). We did not attempt to exhaust the list of all possible asymmetric possibilities in this study due to the large number of possible combinations. In the end, our goal is to identify the isomer with the the greatest potential to produce a material with large charge carrier mobility.