Information card for entry 1505361

Structure parameters

• Formula: C68 H21 O9
• Calculated formula: C68 H21 O9
• SMILES: o1c2C3(O)c4c5c6c7c8c9c%10c%11c%12c9c9c%13c%14c%12c%12c%15c%11c%11c%16c%10c7c7c5c3c3c(c%167)c5c%11c%15c7c%10c%12c%14c%11c%12c%13c%13c9c8c6c6c%13c(c%12C8(OC)c%11c%10C9(OOC(C)(C)C)c7c5C3(OOC(C)(C)C)c2c9c18)OC(=O)c46
• Title of publication: From fullerene-mixed peroxide to open-cage oxafulleroid C(59)(O)(3)(OH)(2)(OO(t)()Bu)(2) embedded with furan and lactone motifs.
• Authors of publication: Wang, Fudong; Xiao, Zuo; Gan, Liangbing; Jia, Zhenshan; Jiang, Zhongping; Zhang, Shiwei; Zheng, Bo; Gu, Yuan
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 1741 - 1743
• a: 35.284 ± 0.007 Å
• b: 14.2 ± 0.003 Å
• c: 18.567 ± 0.004 Å
• α: 90°
• β: 116.7 ± 0.03°
• γ: 90°
• Cell volume: 8311 ± 4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 3
• 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: 0.126
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No