Information card for entry 4111327

Structure parameters

• Common name: Tb3N@C80(D5h).NiOEP.2benzene
• Formula: C128 H56 N5 Ni Tb3
• Calculated formula: C130 H56 N5 Ni Tb2.9992
• Title of publication: Isolation and Structural Characterization of a Family of Endohedral Fullerenes Including the Large, Chiral Cage Fullerenes Tb3N@C88 and Tb3N@C86 as well as the Ih and D5h Isomers of Tb3N@C80
• Authors of publication: Tianming Zuo; Christine M. Beavers; James C. Duchamp; Anne Campbell; Harry C. Dorn; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 2035 - 2043
• a: 25.2505 ± 0.0007 Å
• b: 15.1262 ± 0.0004 Å
• c: 19.7335 ± 0.0005 Å
• α: 90°
• β: 95.438 ± 0.003°
• γ: 90°
• Cell volume: 7503.2 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0972
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.2183
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No