Information card for entry 4105600

Structure parameters

• Common name: Sc3N@l,2-fullero[80(Ih)]benzyne (5,6 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: 19.6998 ± 0.0006 Å
• b: 14.7348 ± 0.0005 Å
• c: 15.5859 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4524.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.2011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No