Supramolecular Similarity in Polymorphs: Use of Similarity Indices (I^X).

ABSTRACT: A systematic investigation to assess the degree of similarity between polymorphs was carried out. A similarity indices (I^X) approach was applied in ten series of polymorphs with different characteristics and number of molecules in the asymmetric unit. Geometric (I^D), contact area (I^C), and stabilization energy (I^G) parameters were used. It was possible to situate each comparison in different regions of similarity within the polymorphism phenomenon and determine the boundaries between quasi-isostructural polymorphs and polymorphs of low similarity. The multiparameter I^DCG index was used as a robust tool to determine the total similarity within the polymorphism phenomenon. The highest contribution of the stabilization energy parameter (4

SUBMITTER: Salbego PRS 

PROVIDER: S-EPMC6648757 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature