Caught in Phase Transition: Snapshot of the Metallofullerene Sc₃N@C₇₀ Rotation in the Crystal

The molecular structure of Sc3N@C2v(7854)-C70 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 P21/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.