From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting

24 July 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


We describe the a priori computational prediction and realization of multi-component cage pots, starting with molecular predictions based on candidate precursors through to crystal structure prediction and synthesis using robotic screening. The molecules were formed by the social self-sorting of a tri-topic aldehyde with both a tri-topic amine and di-topic amine, without using orthogonal reactivity or precursors of the same topicity. Crystal structure prediction suggested a rich polymorphic landscape, where there was an overall preference for chiral recognition to form heterochiral rather than homochiral packings, with heterochiral pairs being more likely to pack window-to-window to form two-component capsules. These crystal packing preferences were then observed in experimental crystal structures.


organic cages
structure prediction

Supplementary materials

Greenaway Organic Cage Pots SI


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