Information card for entry 4034680

Structure parameters

• Formula: C65 H8 O2
• Calculated formula: C65 H8 O2
• SMILES: O(C(=O)C1(C23c4c5c6c7c8c9c%10c%11c%12c(c9C127)c1c3c2c3c7c9c%13c%14c%15c%16c%17c%18c%19c%20c%21c%18c%18c(c(c42)c2c3c9c%15c%17c%182)c5c%21c6c2c8c3c(c%202)c2c4c(c%14c(c%13c%12c17)c%11c4c%103)c%16c%192)CC)C
• 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: 30.464 ± 0.003 Å
• b: 10.2578 ± 0.0011 Å
• c: 10.0765 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3148.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1386
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.733
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No