Information card for entry 4135485

Structure parameters

• Common name: Sc3N@C2v(7854)-C70/NiOEP/C6H6/C7H8
• Formula: C116 H55 N5 Ni Sc3
• Calculated formula: C116 H55 N5 Ni Sc3
• Title of publication: Caught in Phase Transition: Snapshot of the Metallofullerene Sc3N@C70 Rotation in the Crystal
• Authors of publication: Hao, Yajuan; Wang, Yaofeng; Dubrovin, Vasilii; Avdoshenko, Stanislav M.; Popov, Alexey A.; Liu, Fupin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 17.21 ± 0.003 Å
• b: 16.42 ± 0.003 Å
• c: 25.76 ± 0.005 Å
• α: 90°
• β: 106.31 ± 0.03°
• γ: 90°
• Cell volume: 6987 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2244
• Weighted residual factors for all reflections included in the refinement: 0.238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.7999 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No