Information card for entry 4347806

Structure parameters

• Common name: Sc3N@C80PNO
• Formula: C90.5 H9 Cl2 N2 O4 S Sc3
• Calculated formula: C90.5 H9 Cl2 N2 O4 S Sc3
• Title of publication: Regioselective Synthesis and Crystallographic Characterization of Isoxazoline-Ring-Fused Derivatives of Sc3N@Ih-C80 and C60.
• Authors of publication: Bao, Lipiao; Chen, Muqing; Shen, Wangqiang; Pan, Changwang; Ghiassi, Kamran B.; Olmstead, Marilyn M.; Balch, Alan L.; Akasaka, Takeshi; Lu, Xing
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 4075 - 4077
• a: 24.9451 ± 0.001 Å
• b: 24.9451 ± 0.001 Å
• c: 15.7646 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9809.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.201
• Residual factor for significantly intense reflections: 0.1928
• Weighted residual factors for significantly intense reflections: 0.5896
• Weighted residual factors for all reflections included in the refinement: 0.5993
• Goodness-of-fit parameter for all reflections included in the refinement: 3.367
• Diffraction radiation wavelength: 0.7749 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No