Supramolecular Substructure of C60-Embedded Schwarzite

Herein we present a new concept of carbon allotrope, namely, fullerene-embedded schwarzite. We isolated crystals of fullerene embedded in 4 equiv of a negatively curved polycyclic aromatic hydrocarbon (PAH), 1, which could be viewed as a substructure of the hypothetical fullerene-schwarzite complex. On the basis of crystal structure, the stability of the complex (C₆₀⊂(1)₄) was studied by theoretical methods (ALMO-EDA), showing that the noncovalent interactions driven by dispersion forces is key for stabilizing the complex, which was further supported by noncovalent interactions (NCI) plots and Hirshfeld-surface analyses. Our findings of C₆₀⊂(1)₄ provide a perspective toward the development of novel sp²-carbon allotropes comprising multiple components.