Information card for entry 4105432

Structure parameters

• Chemical name: incar(mu~3~nitridotriscandium)-2,4,10,16,20,23,25,34,46,53,57,62,65,68,71,74- Hexadecakis(trifluoromethyl)- 2,4,10,16,20,23,25,34,46,53,57,62,65,68,71,74- hexadecahydro(C~80~-<i>I~h~</i>(7))[5,6])fullerene
• Formula: C96 F48 N Sc3
• Calculated formula: C96 F48 N Sc3
• SMILES: c12C3(C4C5(c1c1c6c7c2C2(c8c3c3c9C=4C4(c%10c5c5C1(c1c%11C6(C6C7(c7c2c2c8c8c3c3c9C9(C4=C4c%10c%10c5c1c1c5c%11c%11C=6C6(c7c7c2c2c8c8C3(c3c9c9C4(c4c%12c(c1c%104)C1(c5c%11C4(C6=C7C5(c2c8C2(c3c9C%12(c3c1c4c5c23)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.N([Sc])([Sc])[Sc]
• 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: 13.8756 ± 0.0006 Å
• b: 15.3985 ± 0.0007 Å
• c: 16.7884 ± 0.0007 Å
• α: 73.911 ± 0.003°
• β: 88.258 ± 0.003°
• γ: 74.257 ± 0.003°
• Cell volume: 3313.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No