However, for the screened Tri 2 Di 3 cage topologies, a large proportion of cages were predicted to have very small cavity sizes, which is to be expected for the small, capsule-like structures, typical for the topological type. Small molecular organic cages have been commonly reported in the literature, typically formed from precursors with a greater rigidity and narrower angles between the functional groups -these smaller cages are less likely to collapse, but at the cost of a small internal void size. Tri 2 Di 3 organic cages with small internal cavities have still been widely reported in the literature, as despite having a compact structure, often promoted by π-π stacking, they can still assemble in the solid-state to create one-dimensional channels and exhibit extrinsic porosity with high gas selectivity. Other reported applications for these smaller capsular cages also include selective anion and acid binding to remove harmful pollutants and explosives, blending with porous polymers to enhance functions such as the mechanical strength of a polymer of intrinsic microporosity (PIM), and their use as hydrophobic di-receptors to promote the self-assembly of supramolecular polymers. Overall, there were 27 cages that exhibited the correct number of expected windows but had a cavity diameter between 0.1 -1.0 Å, all with a Tri 2 Di 3 topology, increasing the total of computational non-collapsed cages to 334. The computationally predicted shape-persistent cages are shown in Figure for each topology, comprised of 167 (50%) Tri 2 Di 3 cages, 123 (37%) Tri 4 Di 6 cages, 25 (7%) Tri 6 Di 9 cages, and 19 (6%) Tri 8 Di 12 cages. Unsurprisingly, the number of shape-persistent cages decreased with an increasing topology size, following literature trends where larger cages with more chemical bonds, increasing the accumulated flexibility of the discrete molecule, are more prone to pore collapse on removal of solvent molecules in the internal cavity. The 225 HT experimental results based on the identification of a cage topology by mass spectroscopy, either as a single or as a mix of topologies, are also overlaid for comparison in Figure (hatched). The highest proportion of experimental hits (154, 68%) were the smallest Tri 2 Di 3 capsule cages, followed by the Tri 4 Di 6 topology (60 combinations, 27%), Tri 6 Di 9 topology (6 combinations, 3%), and finally, the Tri 8 Di 12 topology (5 combinations, 2%), following the same trend as the predicted shape-persistent cages. Figure also shows the computationally predicted structures of the shape-persistent cages with the largest internal cavity diameter across each topology, and those that were experimentally observed for comparison. U21 was the most common precursor combination to have the largest predicted cavity size for Tri 4 Di 6 , Tri 6 Di 9 and Tri 8 Di 12 cages, with diamine 21 also being in the precursor combination for the largest predicted Tri 2 Di 3 cage (O21). However, O21 and U21 were not experimentally observed, as only a single combination with diamine 21 resulted in cage formation (N21 in a Tri 2 Di 3 topology, Figure ). As discussed above, trialdehyde L performed relatively poorly, with only 27% of L's combinations resulting in any cage formation identified by HRMS. Previously, trialdehyde L has only been reported to form [4+4] tri-topic + tri-topic combinations that have resulted in POC formation, including combinations with the flexible triamines B and D. In this screen, all of its combinations formed insoluble precipitate, failing the turbidity check, which may be attributed to its large rigid structure with four aromatic rings, lowering its solubility, and therefore its availability in solution for DCC reactions. Despite this, the largest experimental Tri 4 Di 6 cage formed was L24.