Automated derivation of structural class symbols and extended Z′ descriptors for molecular crystal structures in the Cambridge Structural Database†
Abstract
Extended Z′ descriptors that distinguish cases in which molecules occupy crystallographically distinct special equivalent positions (for example, Z′ = ½ + ½) are derived for 173 497 single-component molecular crystal structures in the Cambridge Structural Database. The extended Z′ descriptors are closely related to the structural class (SC) symbols developed by Belsky and Zorky, and the SC symbol is also derived for each
- This article is part of the themed collection: Computational contributions to crystal engineering