Information card for entry 4118547

Structure parameters

• Common name: Sm@C2(5)-C82.Ni(OEP).2benzene
• Formula: C130 H56 N4 Ni Sm
• Calculated formula: C130.09 H56 N4 Ni Sm
• Title of publication: X-ray Crystallographic Characterization of New Soluble Endohedral Fullerenes Utilizing the Popular C82 Bucky Cage. Isolation and Structural Characterization of Sm@C3v(7)-C82, Sm@Cs(6)-C82, and Sm@C2(5)-C82
• Authors of publication: Hua Yang; Hongxiao Jin; Xinqing Wang; Ziyang Liu; Meilan Yu; Fukun Zhao; Brandon Q. Mercado; 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: 14127 - 14136
• a: 25.3364 ± 0.0004 Å
• b: 15.0718 ± 0.0002 Å
• c: 19.7948 ± 0.0003 Å
• α: 90°
• β: 94.208 ± 0.004°
• γ: 90°
• Cell volume: 7538.6 ± 0.2 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: 0.0821
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1875
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No