Information card for entry 4109838

Structure parameters

• Common name: Sc3N@C78[D3h(78:5)](CH2N(C(C6H5)3)CH2)
• Formula: C114 H34 N2 Sc3
• Calculated formula: C114 H34 N2 Sc3
• Title of publication: Sc3N@C78: Encapsulated Cluster Regiocontrol of Adduct Docking on an Ellipsoidal Metallofullerene Sphere
• Authors of publication: Ting Cai; Liaosa Xu; Harry W. Gibson; Harry C. Dorn; Christopher J. Chancellor; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10795 - 10800
• a: 10.923 ± 0.002 Å
• b: 16.311 ± 0.003 Å
• c: 18.734 ± 0.003 Å
• α: 75.545 ± 0.002°
• β: 76.371 ± 0.002°
• γ: 77.167 ± 0.002°
• Cell volume: 3093.4 ± 0.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.1802
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No