Information card for entry 4124263

Structure parameters

• Common name: Sc2C2@C2v(9)-C86 . Ni(OEP) . 2 C7H8
• Formula: C138 H60 N4 Ni Sc2
• Calculated formula: C138 H60 N4 Ni Sc2
• Title of publication: Beyond the Butterfly: Sc2C2@C2v(9)-C86, an Endohedral Fullerene Containing a Planar, Twisted Sc2C2 Unit with Remarkable Crystalline Order in an Unprecedented Carbon Cage.
• Authors of publication: Chen, Chia-Hsiang; Ghiassi, Kamran B.; Cerón, Maira R; Guerrero-Ayala, Miguel A; Echegoyen, Luis; Olmstead, Marilyn M.; Balch, Alan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 32
• Pages of publication: 10116 - 10119
• a: 21.1116 ± 0.0009 Å
• b: 14.6974 ± 0.0006 Å
• c: 25.2571 ± 0.0011 Å
• α: 90°
• β: 96.565 ± 0.002°
• γ: 90°
• Cell volume: 7785.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No