Information card for entry 4106987

Structure parameters

• Common name: Sm2@C1(21)-C90.Ni(OEP).2toluene
• Formula: C140 H60 N4 Ni Sm2
• Calculated formula: C136.5 H57 N4 Ni Sm2.02
• Title of publication: Large Endohedral Fullerenes Containing Two Metal Ions, Sm2@D2(35)-C88, Sm2@C1(21)-C90, and Sm2@D3(85)-C92, and Their Relationship to Endohedral Fullerenes Containing Two Gadolinium Ions
• Authors of publication: Hua Yang; Hongxiao Jin; Bo Hong; Ziyang Liu; Christine M. Beavers; Hongyu Zhen; Zhimin Wang; Brandon Q. Mercado; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 16911 - 16919
• a: 25.442 ± 0.0013 Å
• b: 15.4299 ± 0.0008 Å
• c: 20.6732 ± 0.0011 Å
• α: 90°
• β: 95.291 ± 0.005°
• γ: 90°
• Cell volume: 8081 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1121
• Residual factor for significantly intense reflections: 0.1022
• Weighted residual factors for significantly intense reflections: 0.2917
• Weighted residual factors for all reflections included in the refinement: 0.3027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No