Information card for entry 4127014

Structure parameters

• Formula: C118 H46 Cl6 Gd2 N4 Ni
• Calculated formula: C118 H46 Cl6 Gd1.992 N4 Ni
• Title of publication: Endohedral Metallofullerene as Molecular High Spin Qubit: Diverse Rabi Cycles in Gd2@C79N.
• Authors of publication: Hu, Ziqi; Dong, Bo-Wei; Liu, Zheng; Liu, Jun-Jie; Su, Jie; Yu, Changcheng; Xiong, Jin; Shi, Di-Er; Wang, Yuanyuan; Wang, Bing-Wu; Ardavan, Arzhang; Shi, Zujin; Jiang, Shang-Da; Gao, Song
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 24.9795 ± 0.0007 Å
• b: 15.4624 ± 0.0006 Å
• c: 19.4486 ± 0.0006 Å
• α: 90°
• β: 95.16 ± 0.002°
• γ: 90°
• Cell volume: 7481.4 ± 0.4 ų
• Cell temperature: 90 ± 0.3 K
• Ambient diffraction temperature: 90 ± 0.3 K
• Number of distinct elements: 6
• 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: 0.1247
• Residual factor for significantly intense reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.2533
• Weighted residual factors for all reflections included in the refinement: 0.2643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No