Journal of the American Chemical Society, Vol.143, No.2, 612-616, 2021
Caught in Phase Transition: Snapshot of the Metallofullerene Sc3N@C-70 Rotation in the Crystal
The molecular structure of Sc3N@C-2v(7854)-C-70 was determined by single-crystal X-ray diffraction. Variable-temperature X-ray diffraction analysis unraveled the details of the phase transition caused by the temperature-driven jumplike rotation of the fullerene cage between two orientations. Whereas in the lower-temperature P2(1)/c phase the fullerene predominantly occupies one orientation, two orientations become equally occupied in the higher-temperature C2/m phase. This work provides a rare example of the well-defined order-disorder transition in metallofullerene crystals and thus gives important insight into the problem of disorder impeding metallofullerene crystallography.