Information card for entry 4345370

Structure parameters

• Common name: Sc2C2@C74/NiOEP/1.69(bz)/0.31(CF)
• Formula: C122.3 H54.3 Cl N4 Ni Sc2
• Calculated formula: C122.445 H54.445 Cl0.933 N4 Ni Sc1.744
• Title of publication: Sc2C2@D3h(14246)-C74: A Missing Piece of the Clusterfullerene Puzzle.
• Authors of publication: Wang, Yaofeng; Tang, Qiangqiang; Feng, Lai; Chen, Ning
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 1974 - 1980
• a: 14.559 ± 0.002 Å
• b: 14.556 ± 0.002 Å
• c: 19.3 ± 0.003 Å
• α: 86.749 ± 0.007°
• β: 86.736 ± 0.007°
• γ: 61.901 ± 0.006°
• Cell volume: 3600.1 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1242
• Residual factor for significantly intense reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.2652
• Weighted residual factors for all reflections included in the refinement: 0.2895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No