Information card for entry 4104871

Structure parameters

• Common name: Gd3N@C8.NiOEP.1.5benzene
• Formula: C123 H53 Gd3 N5 Ni
• Calculated formula: C122.922 H53 Gd2.99 N5 Ni
• SMILES: [Gd]N([Gd])[Gd].c12c3c4c5c6c1c1c7c2c2c8c3c3c9c4c4c5c5c%10c6c6c1c1c%11c7c7c2c2c%12c8c3c3c8c9c9c4c4c5c5c%13c%10c6c6c1c1c%11c%10c7c2c2c7c%12c3c3c%11c8c9c8c4c5c4c5c%13c6c6c1c1c%10c2c(c73)c2c%11c8c4c(c12)c56.[Ni]123n4c5=Cc6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC.c1ccccc1.c1ccccc1
• Title of publication: Large Metal Ions in a Relatively Small Fullerene Cage: The Structure of Gd3N@C2(22010)-C78 Departs from the Isolated Pentagon Rule
• Authors of publication: Christine M. Beavers; Manuel N. Chaur; Marilyn M. Olmstead; Luis Echegoyen; Alan L. Balch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11519 - 11524
• a: 24.9897 ± 0.0006 Å
• b: 15.0876 ± 0.0004 Å
• c: 39.2517 ± 0.001 Å
• α: 90°
• β: 94.208 ± 0.001°
• γ: 90°
• Cell volume: 14759.4 ± 0.6 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: 0.1203
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.2762
• Weighted residual factors for all reflections included in the refinement: 0.3026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No