Recognition-Control and Host–Guest Interactions in High-Symmetry Cocrystals of Fullerenes with Cubane and Mesitylenehttps://hdl.handle.net/21.15109/CONCORDA/K1VCIWBortel, GáborKováts, ÉvaFöldes, DávidJakab, EmmaDurkó, GáborPekker, SándorARP2023-09-282023-09-28T06:46:39ZThe limited success in the prediction of structure is one of the most serious problems in the engineering of molecular crystals. Here we show that the packing of high-symmetry molecules such as ball-shaped rotating fullerenes, cube-shaped cubane, and octahedral-shaped mesitylene dimers give rise to the formation of cubic cocrystals with easily predictable lattice parameters. We present the synthesis and structure determination of Sc3N@C80-Ih cocrystals with cubane (C8H8) and mesitylene (C9H12) and compare the new materials with related C60- and C70-based structures. In this family of materials, most atom-to-atom interactions are averaged out by the symmetry, and the crystal structures can be described in terms of classical molecule-to-molecule interactions. Size-dependent homo- and heteromolecular contacts control the stability of the ball-cube and ball-octahedron systems creating several host–guest and recognition-controlled regions. The analysis of the global phase diagrams explains not only the stability of the observed materials, but also the instability of a missing derivative.Physicscarbon nanomaterialschemical structurecrystal structurelatticesnanospheres@article{doi:10.1021/acs.cgd.0c00440, author = {Bortel, Gábor and Kováts, Éva and Földes, Dávid and Jakab, Emma and Durkó, Gábor and Pekker, Sándor}, title = {Recognition-Control and Host–Guest Interactions in High-Symmetry Cocrystals of Fullerenes with Cubane and Mesitylene}, journal = {Crystal Growth \& Design}, volume = {20}, number = {6}, pages = {4169-4175}, year = {2020}, doi = {10.1021/acs.cgd.0c00440}, doi, 10.1021/acs.cgd.0c00440, https://pubs.acs.org/doi/full/10.1021/acs.cgd.0c004402023-09-28Rátkai, László2023-09-25CC BY 4.0