Information card for entry 7104151

Structure parameters

• Formula: C87 H46 O12
• Calculated formula: C87 H46 O12
• SMILES: C123C4C(C56C7(c8c9C%10(C26O%10)c2c6C(c%10c%11C%12(C1=C5C1(c5c%13c%14c%15c(c%11c%11c%16c%10c6c6c%10c2c9c2c9c8c8c7c1c%13c1c8c7c9c8c9c%13c(c%10c28)c6c%16c2c%13c6c9c7c1c%14c6c%15c%112)c%125)OOC(C)(C)C)OOC(C)(C)C)(O3)O)OOC(C)(C)C)C(=O)C=CC4=O.c1(ccccc1)C.C(C)O
• Title of publication: Switched role of fullerene in the Diels-Alder reaction: facile addition of dienophiles to the conjugated fullerene diene moiety.
• Authors of publication: Yao, Jiayao; Xiao, Zuo; Zhang, Jianxin; Yang, Xiaobing; Gan, Liangbing; Zhang, Wen-Xiong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 401 - 403
• a: 15.358 ± 0.003 Å
• b: 13.053 ± 0.003 Å
• c: 28.534 ± 0.006 Å
• α: 90°
• β: 98.99 ± 0.03°
• γ: 90°
• Cell volume: 5650 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1707
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No