Information card for entry 4107932

Structure parameters

• Common name: Gd3N@C82.NiOEP.2benzene nonIPR isomer 39663
• Formula: C130 H56 Gd3 N5 Ni
• Calculated formula: C130 H56 Gd2.99 N5 Ni
• Title of publication: Is the Isolated Pentagon Rule Merely a Suggestion for Endohedral Fullerenes? The Structure of a Second Egg-Shaped Endohedral Fullerene-Gd3N@Cs(39663)-C82
• Authors of publication: Brandon Q. Mercado; Christine M. Beavers; Marilyn M. Olmstead; Manuel N. Chaur; Kenneth Walker; Brian C. Holloway; Luis Echegoyen; Alan L. Balch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 7854 - 7855
• a: 14.6044 ± 0.0017 Å
• b: 14.9475 ± 0.0017 Å
• c: 19.842 ± 0.002 Å
• α: 85.636 ± 0.002°
• β: 88.659 ± 0.002°
• γ: 61.5 ± 0.001°
• Cell volume: 3795.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No