Information card for entry 4026802

Structure parameters

• Formula: C75 H26 I N O9
• Calculated formula: C75 H26 I N O9
• SMILES: I[C@@]12O[C@]3(OC)c4c5[C@]6(OOC(C)(C)C)C2=C([C@@]2(OOC(C)(C)C)c7c6c6c8c9c7c7c2c2C(=O)c%10c%11C(=O)c%12c3c3c4c4c(c56)c5c8c6c8c%13c%14c(c7c7c2c%10c2c%10c%11c%12c%11c3c3c%12c%11c%10c(c2c%147)c%13c%12c8c5c43)c96)C(=N\c2ccccc2)\C1=O.I[C@]12O[C@@]3(OC)c4c5[C@@]6(OOC(C)(C)C)C2=C([C@]2(OOC(C)(C)C)c7c6c6c8c9c7c7c2c2C(=O)c%10c%11C(=O)c%12c3c3c4c4c(c56)c5c8c6c8c%13c%14c(c7c7c2c%10c2c%10c%11c%12c%11c3c3c%12c%11c%10c(c2c%147)c%13c%12c8c5c43)c96)C(=N\c2ccccc2)\C1=O
• Title of publication: Synthesis of 18-Membered Open-Cage Fullerenes through Controlled Stepwise Fullerene Skeleton Bond Cleavage Processes and Substituent-Mediated Tuning of the Redox Potential of Open-Cage Fullerenes
• Authors of publication: Yuming Yu; Xiang Xie; Tong Zhang; Shuming Liu; Yuanhua Shao; Liangbing Gan; Yuliang Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 10148 - 10153
• a: 11.55 ± 0.001 Å
• b: 12.494 ± 0.0011 Å
• c: 19.908 ± 0.003 Å
• α: 95.16 ± 0.01°
• β: 104.4 ± 0.01°
• γ: 112.71 ± 0.008°
• Cell volume: 2510.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No