Endohedrally stabilized C70 isomer with fused pentagons characterized by crystallography

Besides the conventional D5h(8149)-C70 fullerene, there are a large number of C70 isomers that violate the isolated pentagon rule (IPR). However, these non-IPR C70 fullerenes have been less investigated owing to their low stabilities or high reactivities. In this study, we report for the first time the X-ray structure of an unconventional endohedral C70 fullerene, Sc2O@C2(7892)-C70. The combined study of geometrical analysis and computation further reveals the ionic and covalent interactions between the cluster and the cage, both of which contribute to the stabilization of this non-IPR C70 fullerene. In addition, a close structural relationship between the non-IPR C2(7892)-C70 and the IPR D5h(8149)-C70 has been demonstrated, which might provide an alternative explanation of the formation of non-IPR fullerenes.