Information card for entry 4114722

Structure parameters

• Common name: 4,5-dimethoxyl-o-quinodimethane-Sc3N@C80
• Formula: C102 H24 N O2 Sc3
• Calculated formula: C102 H24 N O2 Sc3
• Title of publication: Crystallographic Characterization and Structural Analysis of the First Organic Functionalization Product of the Endohedral Fullerene Sc3N@C80
• Authors of publication: Hon Man Lee; Marilyn M. Olmstead; Erick Iezzi; James C. Duchamp; Harry C. Dorn; Alan L. Balch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 3494 - 3495
• a: 19.972 ± 0.007 Å
• b: 14.196 ± 0.005 Å
• c: 20.986 ± 0.008 Å
• α: 90°
• β: 117.548 ± 0.011°
• γ: 90°
• Cell volume: 5275 ± 3 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 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: 0.2161
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No