Information card for entry 4106025

Structure parameters

• Common name: Sm@C90(90:46)NiOEP.2toluene
• Formula: C140 H60 N4 Ni Sm
• Calculated formula: C140 H60 N4 Ni Sm
• SMILES: [Sm].c12c3c4c5c6c1c1c7c8c2c2c9c3c3c%10c4c4c%11c5c5c%12c6c6c1c1c7c7c%13c8c2c2c8c9c3c3c9c%10c4c4c%10c%11c5c5c%11c%12c6c6c1c1c7c7c%12c%13c2c2c%13c8c3c3c8c9c4c4c9c%10c5c5c%10c%11c6c6c1c7c1c7c%12c2c2c(c%133)c(c84)c3c9c5c(c1c%106)c3c72.[Ni]123[n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=Cc4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC.c1(ccccc1)C.c1(ccccc1)C
• 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: 25.5939 ± 0.0013 Å
• b: 15.2087 ± 0.0006 Å
• c: 41.538 ± 0.002 Å
• α: 90°
• β: 95.15 ± 0.003°
• γ: 90°
• Cell volume: 16103.4 ± 1.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2176
• Weighted residual factors for all reflections included in the refinement: 0.2336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No