Information card for entry 1555340

Structure parameters

• Formula: C81 H22 O S2
• Calculated formula: C81 H22 O S2
• SMILES: O=C1[C@@H]2C34C5(c6c7C8(c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%16c%16c%20c%21c%22c%16c%15c(c%15c9c9c(c%22%15)c%15c%21c%16c%21c%20c%19c%19c%21c%20c%21c%16c%15c(c79)c6c%21c3c%20C3(c6c(c(c%13%17)c%12c(c5c8%11)c46)c%18c%193)Cc3ccccc3)c%10%14)Cc3ccccc3)[C@H]1CCC2.S=C=S
• Title of publication: Base-Promoted Consecutive Enolate Addition Reaction of [60]Fullerene with Ketones.
• Authors of publication: Chen, Si; Li, Zong-Jun; Li, Shu-Hui; Gao, Xiang
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5192 - 5195
• a: 45.917 ± 0.004 Å
• b: 10.214 ± 0.0009 Å
• c: 19.5587 ± 0.0017 Å
• α: 90°
• β: 104.361 ± 0.002°
• γ: 90°
• Cell volume: 8886.3 ± 1.3 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 4
• 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: 0.1478
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No