Information card for entry 4118177

Structure parameters

• Common name: Sm@(C1-42-C92).NiOEP.2toluene
• Formula: C142 H60 N4 Ni Sm
• Calculated formula: C139.5 H57 N4 Ni Sm
• 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: 25.5517 ± 0.0007 Å
• b: 15.3002 ± 0.0004 Å
• c: 20.8629 ± 0.0006 Å
• α: 90°
• β: 95.307 ± 0.004°
• γ: 90°
• Cell volume: 8121.3 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0853
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No