Information card for entry 4105678

Structure parameters

• Formula: C93 F36 N S2 Sc3
• Calculated formula: C93 F36 N S2 Sc3
• Title of publication: Poly(perfluoroalkylation) of Metallic Nitride Fullerenes Reveals Addition-Pattern Guidelines: Synthesis and Characterization of a Family of Sc3N@C80(CF3)n (n = 2-16) and Their Radical Anions
• Authors of publication: Natalia B. Shustova; Dmitry V. Peryshkov; Igor V. Kuvychko; Yu-Sheng Chen; Mary A. Mackey; Curtis E. Coumbe; David T. Heaps; Bridget S. Confait; Thomas Heine; J. Paige Phillips; Steven Stevenson; Lothar Dunsch; Alexey A. Popov; Steven H. Strauss; Olga V. Boltalina
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 2672 - 2690
• a: 13.2899 ± 0.0014 Å
• b: 38.424 ± 0.005 Å
• c: 13.5862 ± 0.0016 Å
• α: 90°
• β: 115.789 ± 0.003°
• γ: 90°
• Cell volume: 6246.8 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No