21.15109/CONCORDA/K1VCIW Bortel, Gábor0000-0002-6290-4377(Wigner Research Centre for Physics)Kováts, Éva0000-0002-8358-857X(Wigner Research Centre for Physics)Földes, Dávid(Wigner Research Centre for Physics)Jakab, Emma0000-0002-1642-3265(Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences)Durkó, Gábor(Department of Organic Chemistry, Eötvös Loránd University)Pekker, Sándor(Wigner Research Centre for Physics) ARP 2023 hdl:21.15109/CONCORDA/K1VCIW/CJGNQEhdl:21.15109/CONCORDA/K1VCIW/0LCNIHhdl:21.15109/CONCORDA/K1VCIW/1CSE4N The 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. Bortel, Gábor(Wigner Research Centre for Physics)