Information card for entry 4124771

Structure parameters

• Common name: ScV2N@Ih(7)-C80/Ni(OEP)/2benzene
• Formula: C128.5 H56 N5 Ni Sc V2
• Calculated formula: C128.552 H56 N5 Ni Sc V2
• Title of publication: Entrapping a Group-VB Transition Metal, Vanadium, within an Endohedral Metallofullerene: VxSc3-xN@Ih-C80 (x = 1, 2).
• Authors of publication: Wei, Tao; Wang, Song; Lu, Xing; Tan, Yuanzhi; Huang, Jing; Liu, Fupin; Li, Qunxiang; Xie, Suyuan; Yang, Shangfeng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 1
• Pages of publication: 207 - 214
• a: 25.2821 ± 0.0015 Å
• b: 15.1254 ± 0.001 Å
• c: 19.7824 ± 0.0016 Å
• α: 90°
• β: 94.822 ± 0.006°
• γ: 90°
• Cell volume: 7538.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.02 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1369
• Residual factor for significantly intense reflections: 0.1234
• Weighted residual factors for significantly intense reflections: 0.3252
• Weighted residual factors for all reflections included in the refinement: 0.3402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.339
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No