Information card for entry 4110694

Structure parameters

• Common name: Sc3N@C80(D5h).NiOEP.2benzene
• Formula: C128 H56 N5 Ni Sc3
• Calculated formula: C128 H56 N5 Ni Sc3
• SMILES: [Sc]1234567N8[Sc]9%10%11C%12%13c%14c%15c%16c%17c%18c%19c%16c%16c%20c%21c%19C%19%22[Sc]%23%24%25%26%278C8%19c%18c%18c%19c%17c%14C%14%10C9%13C9%11c%10c%11c%14c%19c%13c%18C%14%23C%248C8%25C%22%26c%17c%21c%18c%20c%19c%20c%16c%15c%15c%12c%12c9c9c%10c%10c%16c%11c%13c%11c%14c%13C%278c8c%17c%14c%18C%173C2%19C21c(c%20%15)c%12c1C42C25C6%17C7%14c3c8c%13c(c%16%11)c4c3c2c(c91)c%104.[Ni]123[n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=Cc4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC.c1ccccc1.c1ccccc1
• Title of publication: Structure and Enhanced Reactivity Rates of the D5h Sc3N@C80 and Lu3N@C80 Metallofullerene Isomers: The Importance of the Pyracylene Motif
• Authors of publication: Ting Cai; Liaosa Xu; Mark R. Anderson; Zhongxin Ge; Tianming Zuo; Xuelei Wang; Marilyn M. Olmstead; Alan L. Balch; Harry W. Gibson; Harry C. Dorn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 8581 - 8589
• a: 14.505 ± 0.003 Å
• b: 14.878 ± 0.003 Å
• c: 19.855 ± 0.004 Å
• α: 85.052 ± 0.003°
• β: 86.758 ± 0.003°
• γ: 61.016 ± 0.003°
• Cell volume: 3733.7 ± 1.3 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: 0.1124
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No