Information card for entry 4105601

Structure parameters

• Common name: Sc3N@l,2-fullero[80(Ih)]benzyne (6,6 isomer) carbon disulfide disolvate
• Formula: C88 H4 N S4 Sc3
• Calculated formula: C88 H4 N S4 Sc3
• Title of publication: [2 + 2] Cycloaddition Reaction to Sc3N@Ih-C80. The Formation of Very Stable [5,6]- and [6,6]-Adducts
• Authors of publication: Fang-Fang Li; Julio R. Pinzón; Brandon Q. Mercado; Marilyn M. Olmstead; Alan L. Balch; Luis Echegoyen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1563 - 1571
• a: 14.7764 ± 0.0004 Å
• b: 15.6777 ± 0.0005 Å
• c: 19.5438 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4527.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: syncrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No