Pushing the limits of complexity in solving crystal structures using a combination of XRPD and ssNMR

The XRPD and ss-NMR methods can be considered complementary when describing the crystal structures of unknown compounds. The results of one method can be used to verify the results of the other method. At the same time, both methods can be used to determine the crystal structure independently, but each has its own specific limitations. A complete description of the crystal structure is the cornerstone of the characterization of any crystalline material. In many cases, determining the crystal structure by XRPD is the only option. However, this method has huge limitations, which in most cases allow only simple crystal structures to be solved. The goal of this project is to develop and test a methodology for solving complex crystal structures, such as multicomponent solids, using a combination of XRPD and ss-NMR data. The new methodology will be applied to the structural description of isothiuronium salts, which are multicomponent solids with promising cytostatic activity.