Information card for entry 7103098

Structure parameters

• Formula: C80 H37 F3 N O10 S
• Calculated formula: C80 H37 F3 N O10 S
• SMILES: S=C=NC12OC3(O)C4C5(OOC(C)(C)C)c6c1c1c7c2c2C8(OOC(C)(C)C)C3C3C4C4(OOC(C)(C)C)c9c5c5c6c6c1c1c%10c7c7c2c2c8c8C3(OOC(C)(C)C)c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c2c2c8c3c3c4c4c9c5c1c1c6c7c2c3c41.c1(c(c(c(c(c1F)F)F)F)F)F
• Title of publication: Controlled regio- and chemoselective addition of isothiocyanate to the dione moiety of a cage-opened fullerene-mixed peroxide derivative.
• Authors of publication: Yang, Xiaobing; Gan, Liangbing; Wang, Zheming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 17
• Pages of publication: 1980 - 1982
• a: 19.9448 ± 0.0002 Å
• b: 14.8201 ± 0.0002 Å
• c: 37.3546 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11041.4 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.2121
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.2099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No