Information card for entry 4032817

Structure parameters

• Formula: C70 H8 S4
• Calculated formula: C70 H8 S4
• SMILES: S=C=S.S=C=S.c12c3c4c5c6c3c3c7c8c9c%10c%11c7c7c%12c%13c%11c%11c%14c%15c%16c%17c%14c%13c%13c%14c%17c%17c%18c%19c%20c(c%21c%22c%23c%24c(c(c%15c%24c%15c%16c%17c%20c%22%15)c%10%11)c9c(c%23c5%21)c68)c4c%19c2c(c(c%12%13)C21C37Cc1ccccc1C2)c%14%18
• 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: 16.13 ± 0.003 Å
• b: 10.2406 ± 0.0018 Å
• c: 23.601 ± 0.004 Å
• α: 90°
• β: 102.039 ± 0.003°
• γ: 90°
• Cell volume: 3812.7 ± 1.2 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: 0.1097
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2133
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No