Information card for entry 7128406

Structure parameters

• Formula: C126 H53 N4 Ni S2 Th
• Calculated formula: C126 H53 N4 Ni S2 Th1.0006
• Title of publication: Th@<i>D</i>_5h(6)-C₈₀: a highly symmetric fullerene cage stabilized by a single metal ion.
• Authors of publication: Yan, Yingjing; Morales-Martínez, Roser; Zhuang, Jiaxin; Yao, Yang-Rong; Li, Xiaomeng; Poblet, Josep M.; Rodríguez-Fortea, Antonio; Chen, Ning
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 54
• Pages of publication: 6624 - 6627
• a: 17.589 ± 0.001 Å
• b: 17.0252 ± 0.001 Å
• c: 26.7962 ± 0.0014 Å
• α: 90°
• β: 106.593 ± 0.002°
• γ: 90°
• Cell volume: 7690.1 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.03 K
• Number of distinct elements: 6
• 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: 0.0901
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2275
• Weighted residual factors for all reflections included in the refinement: 0.2299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No