Information card for entry 4106023

Structure parameters

• Common name: Sm@C2(40)-C90.Ni(OEP).2chlorobenzene
• Formula: C138 H54 Cl2 N4 Ni Sm
• Calculated formula: C138.68 H54 Cl2 N4 Ni Sm
• 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: 25.283 ± 0.002 Å
• b: 15.3956 ± 0.0012 Å
• c: 20.7739 ± 0.0017 Å
• α: 90°
• β: 94.899 ± 0.004°
• γ: 90°
• Cell volume: 8056.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0678
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No