Information card for entry 7118949

Structure parameters

• Formula: C113 H38 N2 O2 S2
• Calculated formula: C113 H38 N2 O2 S2
• SMILES: N1=C(OC23C41c1c5c2c2c6c7C3(c3c8C4(c4c9c1c1c%10c%11c%12c%13c(c%14c%15c%16C%17(C%18%19C%20(c%21c%22c%18c(c%13%16)c%12c%12c%13c%11c%11c%16c%18c%23c(c6c6c%24c7c3c3c(c%15c%17c7C%20(c(c%15c%21c(c%23c6%15)c(c%13%18)c%22%12)c%24c37)Cc3ccccc3)c8c4%14)c2c%16c5c1%11)N=C(O%19)c1ccccc1)Cc1ccccc1)c9%10)Cc1ccccc1)Cc1ccccc1)c1ccccc1.S=C=S
• Title of publication: Multifunctionalization of C70 at the two polar regions with a high regioselectivity via oxazolination and benzylation reactions.
• Authors of publication: Li, Shu-Hui; Li, Zong-Jun; Nakagawa, Takafumi; Jeon, Il; Ju, Zheng; Matsuo, Yutaka; Gao, Xiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 33
• Pages of publication: 5710 - 5713
• a: 21.845 ± 0.003 Å
• b: 16.43 ± 0.002 Å
• c: 20.014 ± 0.003 Å
• α: 90°
• β: 107.937 ± 0.002°
• γ: 90°
• Cell volume: 6834.2 ± 1.6 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1549
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.2145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No