Information card for entry 4118176

Structure parameters

• Common name: Sm@Cs(24)-C92.Ni(OEP).1.6toluene.0.4benzene
• Formula: C141.6 H59.2 N4 Ni Sm
• Calculated formula: C141.6 H59.2 N4 Ni Sm
• SMILES: [Sm].c12c3c4c5c6c3c3c7c1c1c8c9c2c2c4c4c%10c5c5c%11c6c6c3c3c%12c7c1c1c7c8c8c%13c9c2c2c4c4c%10c9c5c5c%10c%11c%11c6c3c3c6c%12c1c1c%12c7c8c7c8c%13c2c2c4c4c9c9c5c5c%10c%10c%11c3c3c%11c6c1c1c%12c7c6c8c2c2c4c9c4c5c(c%103)c3c4c2c6c1c%113.[Ni]123[n]4c5C=c6n3c(=Cc3[n]2c(=Cc2n1c(C=c4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Single Samarium Atoms in Large Fullerene Cages. Characterization of Two Isomers of Sm@C92 and Four Isomers of Sm@C94 with the X-ray Crystallographic Identification of Sm@C1(42)-C92, Sm@Cs(24)-C92, and Sm@C3v(134)-C94
• Authors of publication: Hongxiao Jin; Hua Yang; Meilan Yu; Ziyang Liu; Christine M. Beavers; 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: 10933 - 10941
• a: 47.306 ± 0.004 Å
• b: 15.084 ± 0.0012 Å
• c: 25.625 ± 0.002 Å
• α: 90°
• β: 117.664 ± 0.002°
• γ: 90°
• Cell volume: 16195 ± 2 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: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1502
• Residual factor for significantly intense reflections: 0.1203
• Weighted residual factors for significantly intense reflections: 0.3335
• Weighted residual factors for all reflections included in the refinement: 0.352
• Goodness-of-fit parameter for all reflections included in the refinement: 2.493
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No