Information card for entry 4333512

Structure parameters

• Common name: Ca@C94.NiOEP.2toluene
• Formula: C144 H60 Ca N4 Ni
• Calculated formula: C140.878 H57.5 Ca1.0002 N4 Ni
• Title of publication: Isolation and Structural Characterization of Two Very Large, and Largely Empty, Endohedral Fullerenes: Tm@C3v-C94and Ca@C3v-C94
• Authors of publication: Che, Yuliang; Yang, Hua; Wang, Zhimin; Jin, Hongxiao; Liu, Ziyang; Lu, Chunxin; Zuo, Tianming; Dorn, Harry C.; Beavers, Christine M.; Olmstead, Marilyn M.; Balch, Alan L.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 13
• Pages of publication: 6004 - 6010
• a: 25.74 ± 0.005 Å
• b: 15.106 ± 0.003 Å
• c: 21.32 ± 0.004 Å
• α: 90°
• β: 96.77 ± 0.03°
• γ: 90°
• Cell volume: 8232 ± 3 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 2 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: 0.1003
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2293
• Weighted residual factors for all reflections included in the refinement: 0.2523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No