Information card for entry 7127021

Structure parameters

• Common name: Sc4C2@C80/NiOEP/CS2
• Formula: C119 H44 N4 Ni S2 Sc4
• Calculated formula: C119 H44 N4 Ni S2 Sc4.001
• Title of publication: Crystallographic evidence and spin activation for the Russian-doll-type metallofullerene Sc₄C₂@C₈₀.
• Authors of publication: Nie, Mingzhe; Meng, Haibing; Zhao, Chong; Lu, Yuxi; Zhang, Jie; Feng, Lai; Wang, Chunru; Wang, Taishan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 74
• Pages of publication: 10879 - 10882
• a: 14.5681 ± 0.0004 Å
• b: 14.6511 ± 0.0005 Å
• c: 19.9842 ± 0.0006 Å
• α: 83.154 ± 0.003°
• β: 84.459 ± 0.002°
• γ: 61.176 ± 0.003°
• Cell volume: 3706.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.13
• Residual factor for significantly intense reflections: 0.1158
• Weighted residual factors for significantly intense reflections: 0.3217
• Weighted residual factors for all reflections included in the refinement: 0.3366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No