Information card for entry 4032820

Structure parameters

• Formula: C82 H22
• Calculated formula: C82 H22
• SMILES: c12c3c4c5c6c7c8c9c%10c%11C%12(c3c6%10)C3(c1c1c6c3c3c%11c%10c9c9c8c8c%11c%13c%14c%15c%16c%17c%18c%19c(c1c%18c2C14Cc2c(CC%171c1c5c7c8c%13c%161)cccc2)c1c6c2c3c%10c3c4c(c%14c(c%15%19)c1c24)c%11c93)Cc1c(cccc1)C%12.c1ccccc1
• Title of publication: Regiocontrolled Electrosynthesis of [60]Fullerene Bisadducts: Photovoltaic Performance and Crystal Structures of C60 o-Quinodimethane Bisadducts.
• Authors of publication: Li, Zong-Jun; Wang, Sisi; Li, Shu-Hui; Sun, Tao; Yang, Wei-Wei; Shoyama, Kazutaka; Nakagawa, Takafumi; Jeon, Il; Yang, Xiaoniu; Matsuo, Yutaka; Gao, Xiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 16
• Pages of publication: 8676 - 8685
• a: 22.5926 ± 0.0006 Å
• b: 17.1813 ± 0.0004 Å
• c: 24.2882 ± 0.0006 Å
• α: 90°
• β: 116.291 ± 0.001°
• γ: 90°
• Cell volume: 8452.7 ± 0.4 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No