Information card for entry 4347227

Structure parameters

• Common name: Sc2O@C82/NiOEP/0.90(bz)0.10(CF)
• Formula: C123.5 H49.5 Cl0.25 N4 Ni O Sc2
• Calculated formula: C123.785 H49.616 Cl0.384 N4 Ni O0.994 Sc1.998
• Title of publication: Sc2O@C(3v)(8)-C82: A Missing Isomer of Sc2O@C82.
• Authors of publication: Tang, Qiangqiang; Abella, Laura; Hao, Yajuan; Li, Xiaohong; Wan, Yingbo; Rodríguez-Fortea, Antonio; Poblet, Josep M.; Feng, Lai; Chen, Ning
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 1926 - 1933
• a: 25.3629 ± 0.003 Å
• b: 15.1841 ± 0.0016 Å
• c: 19.8128 ± 0.0025 Å
• α: 90°
• β: 95.0798 ± 0.0034°
• γ: 90°
• Cell volume: 7600.2 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1171
• Residual factor for significantly intense reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.3397
• Weighted residual factors for all reflections included in the refinement: 0.3505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.669
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No