Imperial College London


Faculty of Natural SciencesDepartment of Chemistry

Senior Lecturer



+44 (0)20 7594 3438k.jelfs Website




207AMolecular Sciences Research HubWhite City Campus






BibTex format

author = {Jelfs, K and Greenaway, RL and Santolini, V and Pulido, A and Little, MA and Alston, BM and Briggs, ME and Day, GM and Cooper, AI},
doi = {10.1002/ange.201909237},
journal = {Angewandte Chemie International Edition},
pages = {16421--16427},
title = {From concept to crystals via prediction: multicomponent organic cage pots by social selfsorting},
url = {},
volume = {131},
year = {2019}

RIS format (EndNote, RefMan)

AB - We describe the a priori computational prediction and realization of multicomponent 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 selfsorting of a tritopic aldehyde with both a tritopic amine and ditopic 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 windowtowindow to form twocomponent capsules. These crystal packing preferences were then observed in experimental crystal structures.
AU - Jelfs,K
AU - Greenaway,RL
AU - Santolini,V
AU - Pulido,A
AU - Little,MA
AU - Alston,BM
AU - Briggs,ME
AU - Day,GM
AU - Cooper,AI
DO - 10.1002/ange.201909237
EP - 16427
PY - 2019///
SN - 1433-7851
SP - 16421
TI - From concept to crystals via prediction: multicomponent organic cage pots by social selfsorting
T2 - Angewandte Chemie International Edition
UR -
UR -
VL - 131
ER -