Prediction and Observation of Isoatructurality Induced by Solvent Incorporation in Multicomponent Crystals

摘要

The prediction of crystal structures with more than one molecule in the asymmetric unit (Z' > 1) represents a major challenge in the field of crystal structure prediction (CSP).The increasingly complex searchable phase space for crystal structures with multiple crystallographically independent molecules results in a much higher computational cost than for Z' = 1.This is the case for even the simplest multicomponent systems.