Information card for entry 4101474

Structure parameters

• Common name: Sc3N@N-trityl-3,4-fullero[C80]pyrrolidine, 2.25CS2, 0.75benzene solvate
• Formula: C107.75 H23.5 N2 S4.5 Sc3
• Calculated formula: C107.75 H23.5 N2 S4.5 Sc3
• Title of publication: A pirouette on a metallofullerene sphere: interconversion of isomers of N-tritylpyrrolidino I(h) Sc3N@C80.
• Authors of publication: Cai, Ting; Slebodnick, Carla; Xu, Liaosa; Harich, Kim; Glass, Thomas E; Chancellor, Christopher; Fettinger, James C; Olmstead, Marilyn M; Balch, Alan L; Gibson, Harry W; Dorn, Harry C
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 19
• Pages of publication: 6486 - 6492
• a: 11.0127 ± 0.0008 Å
• b: 16.387 ± 0.0008 Å
• c: 18.7355 ± 0.0011 Å
• α: 99.521 ± 0.001°
• β: 106.034 ± 0.001°
• γ: 102.488 ± 0.001°
• Cell volume: 3080 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1408
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2809
• Weighted residual factors for all reflections included in the refinement: 0.305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No