Information card for entry 4118381

Structure parameters

• Common name: (5,6)Sc3N@C80N-(4-isopropoxyphenyl)nitrene 0.88 benzene 0.12 CS2
• Formula: C94.4 H16.27 N2 O S0.24 Sc3
• Calculated formula: C94.395 H16.274 N2 O S0.242 Sc3
• Title of publication: Azide Addition to an Endohedral Metallofullerene: Formation of Azafulleroids of Sc3N@Ih-C80
• Authors of publication: Tong-Xin Liu; Tao Wei; San-E Zhu; Guan-Wu Wang; Mingzhi Jiao; Shangfeng Yang; Faye L. Bowles; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11956 - 11959
• a: 14.5387 ± 0.0005 Å
• b: 17.1238 ± 0.0006 Å
• c: 38.6297 ± 0.0013 Å
• α: 90°
• β: 99.033 ± 0.002°
• γ: 90°
• Cell volume: 9497.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No