Information card for entry 4101534

Structure parameters

• Common name: CeSc2N@C80.NiOEP.2benzene
• Formula: C128 H56 Ce N5 Ni Sc2
• Calculated formula: C128 H56 Ce N5 Ni Sc2
• Title of publication: Preparation and structure of CeSc2N@C80: an icosahedral carbon cage enclosing an acentric CeSc2N unit with buried f electron spin.
• Authors of publication: Wang, Xuelei; Zuo, Tianming; Olmstead, Marilyn M; Duchamp, James C; Glass, Thomas E; Cromer, Frank; Balch, Alan L; Dorn, Harry C
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 27
• Pages of publication: 8884 - 8889
• a: 25.3588 ± 0.0006 Å
• b: 14.9668 ± 0.0003 Å
• c: 39.4062 ± 0.0009 Å
• α: 90°
• β: 95.315 ± 0.002°
• γ: 90°
• Cell volume: 14891.9 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No