Information card for entry 4032818

Structure parameters

• Formula: C79 H16 S6
• Calculated formula: C79 H16 S6
• SMILES: c1cccc2CC34C5=C6c7c8c9c6c6c%10c%11c(c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%18c%18c%23c%24c%25c%26c%27c(c%28c%29c%26c%26c%30c(c%22c%18c%25%26)c(c%21c7C7%20C5(c(c3c%12%15)c%16%19)Cc3c(C7)cccc3)c8c%30c%29c9c%10%28)c%11c%13c%27c%24c%14c%17%23)C46Cc12.S=C=S.S=C=S.S=C=S
• 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: 10.158 ± 0.0012 Å
• b: 19.515 ± 0.002 Å
• c: 23.955 ± 0.003 Å
• α: 90°
• β: 94.195 ± 0.002°
• γ: 90°
• Cell volume: 4736 ± 0.9 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 3
• 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: 0.1171
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No