Information card for entry 4106024

Structure parameters

• Common name: Sm@C2(42)-C90.Ni(OEP).2toluene
• Formula: C140 H60 N4 Ni Sm
• Calculated formula: C142 H60 N4 Ni Sm0.9998
• Title of publication: Isolation and Crystallographic Identification of Four Isomers of Sm@C90
• Authors of publication: Hua Yang; Hongxiao Jin; Hongyu Zhen; Zhimin Wang; Ziyang Liu; Christine M. Beavers; 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: 6299 - 6306
• a: 25.274 ± 0.007 Å
• b: 15.378 ± 0.004 Å
• c: 20.749 ± 0.006 Å
• α: 90°
• β: 94.921 ± 0.003°
• γ: 90°
• Cell volume: 8035 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0713
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No