Information card for entry 4029544

Structure parameters

• Formula: C86 H48 Cl4 O11
• Calculated formula: C86 H48 Cl4 O11
• SMILES: ClCCl.ClCCl.O(OC(C)(C)C)C12c3c4c5c6c7c8c9c%10c%11c8c8c%12c%13c%11c%11c%14c%10c%10c%15c9c9c7c5c5c7c9c%15c9c%15c%10c%14c%10c%14c%11c%13c%11c%13c%12c(c68)c4c2c%13C24OC(OC64C4C(OOC(C)(C)C)(c%10c%15C8(OOC(C)(C)C)c9c7C(OOC(C)(C)C)(c35)C(C=48)=C16)c%14c%112)c1ccc(OC)cc1
• Title of publication: Reactivity of fullerene epoxide: preparation of fullerene-fused thiirane, tetrahydrothiazolidin-2-one, and 1,3-dioxolane.
• Authors of publication: Yang, Xiaobing; Huang, Shaohua; Jia, Zhenshan; Xiao, Zuo; Jiang, Zhongping; Zhang, Qianyan; Gan, Liangbing; Zheng, Bo; Yuan, Gu; Zhang, Shiwei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2518 - 2526
• a: 23.525 ± 0.005 Å
• b: 14.298 ± 0.003 Å
• c: 18.395 ± 0.004 Å
• α: 90°
• β: 93.55 ± 0.03°
• γ: 90°
• Cell volume: 6175 ± 2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.2033
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No