Information card for entry 1559998

Structure parameters

• Formula: C126 H53 N5 Ni S2 U2
• Calculated formula: C126 H53 N5 Ni S2 U2
• Title of publication: U₂N@<i>I</i> _h(7)-C₈₀: fullerene cage encapsulating an unsymmetrical U(iv)[double bond, length as m-dash]N[double bond, length as m-dash]U(v) cluster.
• Authors of publication: Li, Xiaomeng; Roselló, Yannick; Yao, Yang-Rong; Zhuang, Jiaxin; Zhang, Xingxing; Rodríguez-Fortea, Antonio; de Graaf, Coen; Echegoyen, Luis; Poblet, Josep M.; Chen, Ning
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 282 - 292
• a: 17.6663 ± 0.0002 Å
• b: 16.9578 ± 0.0002 Å
• c: 26.7308 ± 0.0003 Å
• α: 90°
• β: 106.76°
• γ: 90°
• Cell volume: 7667.88 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0393
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.77484 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No