Information card for entry 4349077

Structure parameters

• Common name: Sc2O@C78/NiOEP/0.95(bz)0.05(CF)
• Formula: C119.75 H49.75 Cl0.25 N4 Ni O Sc2
• Calculated formula: C119.792 H49.792 Cl0.26 N4 Ni O Sc1.994
• Title of publication: Isomeric Sc₂O@C₇₈ Related by a Single-Step Stone-Wales Transformation: Key Links in an Unprecedented Fullerene Formation Pathway.
• Authors of publication: Hao, Yajuan; Tang, Qiangqiang; Li, Xiaohong; Zhang, Meirong; Wan, Yingbo; Feng, Lai; Chen, Ning; Slanina, Zdeněk; Adamowicz, Ludwik; Uhlík, Filip
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 21
• Pages of publication: 11354 - 11361
• a: 25.2588 ± 0.0008 Å
• b: 14.9157 ± 0.0005 Å
• c: 19.5163 ± 0.0006 Å
• α: 90°
• β: 92.305 ± 0.001°
• γ: 90°
• Cell volume: 7346.9 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• 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: 0.143
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No