Information card for entry 7115795

Structure parameters

• Common name: Sc3N@C80-DPNI
• Chemical name: Sc3N@C80-DPNI
• Formula: C189 H20 N6 S6 Sc6
• Calculated formula: C189 H20 N6 S6 Sc6
• Title of publication: Highly regioselective 1,3-dipolar cycloaddition of diphenylnitrilimine to Sc3N@Ih-C80 affording a very stable, unprecedented pyrazole-ring fused derivative of endohedral metallofullerenes
• Authors of publication: Bin Liu; Hailin Cong; Xiaofang Li; Bing Yu; Lipiao Bao; Wenting Cai; Yunpeng Xie; Xing Lu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12710
• a: 10.9934 ± 0.0011 Å
• b: 13.7404 ± 0.0018 Å
• c: 17.238 ± 0.0016 Å
• α: 91.347 ± 0.01°
• β: 101.124 ± 0.008°
• γ: 105.539 ± 0.01°
• Cell volume: 2453.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2286
• Residual factor for significantly intense reflections: 0.1472
• Weighted residual factors for significantly intense reflections: 0.3608
• Weighted residual factors for all reflections included in the refinement: 0.4458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No