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@article{Greenaway:2019:10.26434/chemrxiv.8984009.v1,
author = {Greenaway, RL and Santolini, V and Pulido, A and Little, MA and Alston, BM and Briggs, M and Day, G and Cooper, AI and Jelfs, K},
doi = {10.26434/chemrxiv.8984009.v1},
title = {From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting},
url = {http://dx.doi.org/10.26434/chemrxiv.8984009.v1},
year = {2019}
}

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TY  - JOUR
AB  - <jats:p>We describe the <jats:italic>a priori </jats:italic>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. </jats:p><jats:p />
AU  - Greenaway,RL
AU  - Santolini,V
AU  - Pulido,A
AU  - Little,MA
AU  - Alston,BM
AU  - Briggs,M
AU  - Day,G
AU  - Cooper,AI
AU  - Jelfs,K
DO  - 10.26434/chemrxiv.8984009.v1
PY  - 2019///
TI  - From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting
UR  - http://dx.doi.org/10.26434/chemrxiv.8984009.v1
ER  -

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Dr Becky Greenaway

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