Information card for entry 4117713

Structure parameters

• Common name: Sm@C2(13)-C84.NiOEP.2toluene
• Formula: C134 H60 N4 Ni Sm
• Calculated formula: C134.074 H60 N4 Ni Sm1.02
• Title of publication: Isolation of Three Isomers of Sm@C84 and X-ray Crystallographic Characterization of Sm@D3d(19)-C84 and Sm@C2(13)-C84
• Authors of publication: Hua Yang; Meilan Yu; Hongxiao Jin; Ziyang Liu; Mingguang Yao; Bingbing Liu; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 5331 - 5338
• a: 25.3572 ± 0.001 Å
• b: 14.9526 ± 0.0006 Å
• c: 20.5748 ± 0.0008 Å
• α: 90°
• β: 97.439 ± 0.003°
• γ: 90°
• Cell volume: 7735.4 ± 0.5 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: 0.0808
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No