Crystal structure and molecular packing of an asymmetric giant amphiphile constructed by one C₆₀ and two POSSs

Based on our recent understanding and development of functionalized molecular nanoparticles (MNPs) as building blocks for constructing various giant molecules, we report our efforts on design and synthesis of an asymmetric giant amphiphile, diBPOSS-C₆₀, composed of one [60]fullerene (C ₆₀) covalently linked with two isobutyl-functionalized polyhedral oligomeric silsesquioxane (BPOSS) MNPs. Its crystal structure and molecular packing were investigated. The compositional asymmetry between C₆₀ and BPOSS led to a "sandwich-layered" molecular packing scheme, where a single layer of C₆₀ is sandwiched between double BPOSS layers: a so-called "one-and-half-layered" structure. Within these layers, the molecules further organized into crystalline arrays. Interestingly, this compound can be viewed as size amplification of a class of atomically thin, two-dimensional layered transition metal dichalcogenides with the "one-and-half-layered" structure.