Information card for entry 4034681

Structure parameters

• Formula: C79 H30 O8 S2
• Calculated formula: C79 H30 O8 S2
• SMILES: S=C=S.O(C(=O)C(C12c3c4C5(c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c2c2c8c3c3c4c4c9c5c1c1c6c7c2c3c41)C(C(=O)OCC)(C(=O)OCC)CC)(C(=O)OCC)CC)CC
• Title of publication: Synthesizing 1,23-C60 Adducts with Improved Efficiency: A Type of Stable and Highly Soluble C60 Derivatives.
• Authors of publication: Li, Dan; Li, Zong-Jun; He, Fa-Gui; Geng, Chao; Gao, Xiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 14.35 ± 0.0014 Å
• b: 17.5032 ± 0.0017 Å
• c: 20.228 ± 0.002 Å
• α: 73.507 ± 0.002°
• β: 87.844 ± 0.002°
• γ: 85.918 ± 0.002°
• Cell volume: 4858.5 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1993
• Residual factor for significantly intense reflections: 0.1249
• Weighted residual factors for significantly intense reflections: 0.3221
• Weighted residual factors for all reflections included in the refinement: 0.3727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No