Caught in Phase Transition: Snapshot of the Metallofullerene Sc 3 N@C 70 Rotation in the Crystal

作者：Yajuan Hao, Yaofeng Wang, Vasilii Dubrovin, Stanislav M. Avdoshenko, Alexey A. Popov, Fupin Liu · 发表于：Journal of the American Chemical Society · 年份：2020 · DOI：10.1021/jacs.0c10758 · 被引用次数：15 · 研究领域：Fullerene Chemistry and Applications、Diamond and Carbon-based Materials Research、Graphene research and applications

The molecular structure of Sc 3 N@ C 2 v (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 P 2 1 / c phase the fullerene predominantly occupies one orientation, two orientations become equally occupied in the higher-temperature C 2/ 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.