Information card for entry 4105431

Structure parameters

• Chemical name: <i>incar</i>(mu~3~nitridotriscandium)-1,3,7,17,28,39,41,45,47,51,54,62,65,70- Tetradecakis(trifluoromethyl)-1,3,7,17,28,39,41,45,47,51,54,62,65,70- tetradecahydro(C~80~-<i>I~h~</i>(7))[5,6])fullerene
• Formula: C98 H5 F42 N Sc3
• Calculated formula: C98 H5 F42 N Sc3
• Title of publication: Sc3N@(C80-Ih(7))(CF3)14 and Sc3N@(C80-Ih(7))(CF3)16. Endohedral Metallofullerene Derivatives with Exohedral Addends on Four and Eight Triple-Hexagon Junctions. Does the Sc3N Cluster Control the Addition Pattern or Vice Versa?
• Authors of publication: Natalia B. Shustova; Yu-Sheng Chen; Mary A. Mackey; Curtis E. Coumbe; J. Paige Phillips; Steven Stevenson; Alexey A. Popov; Olga V. Boltalina; Steven H. Strauss
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 17630 - 17637
• a: 13.618 ± 0.001 Å
• b: 25.451 ± 0.002 Å
• c: 19.3451 ± 0.0016 Å
• α: 90°
• β: 98.491 ± 0.002°
• γ: 90°
• Cell volume: 6631.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1157
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.4428 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No