Information card for entry 4129291

Structure parameters

• Common name: Sc3N@C2v(39718)-C82/Ni(OEP)/2benzene
• Formula: C130.75 H56 N5 Ni Sc3
• Calculated formula: C130.74 H56 N5 Ni Sc3
• Title of publication: Capturing the long-sought small-bandgap endohedral fullerene Sc3N@C82 with low kinetic stability.
• Authors of publication: Wei, Tao; Wang, Song; Liu, Fupin; Tan, Yuanzhi; Zhu, Xianjun; Xie, Suyuan; Yang, Shangfeng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 8
• Pages of publication: 3119 - 3123
• a: 25.2209 ± 0.0005 Å
• b: 15.1985 ± 0.0003 Å
• c: 19.9181 ± 0.0004 Å
• α: 90°
• β: 94.772 ± 0.002°
• γ: 90°
• Cell volume: 7608.5 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1983
• Weighted residual factors for all reflections included in the refinement: 0.2034
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No