Information card for entry 1555341

Structure parameters

• Formula: C79 H22 O
• Calculated formula: C79 H22 O
• SMILES: C12=C3[C@]4(c5c6c7c8c9c%10c%11c%12c%13c%14c%10c(c%10c4c1c1c(c%14%10)c4c%10c1c1c%14c%15c(c%16[C@]%173[C@]6(c3c6c7c7c%18c%19c%20c%21c(c%12c(c%12c%21c(c%14c%10%12)c%10c%15c(c(c6%18)c%20%10)c%163)c%134)c%19c%11c97)[C@@H](C(=O)[C@@H]%17C)C)[C@@]21Cc1ccccc1)c58)Cc1ccccc1.C12=C3[C@@]4(c5c6c7c8c9c%10c%11c%12c%13c%14c%10c(c%10c4c1c1c(c%14%10)c4c%10c1c1c%14c%15c(c%16[C@@]%173[C@@]6(c3c6c7c7c%18c%19c%20c%21c(c%12c(c%12c%21c(c%14c%10%12)c%10c%15c(c(c6%18)c%20%10)c%163)c%134)c%19c%11c97)[C@H](C(=O)[C@H]%17C)C)[C@]21Cc1ccccc1)c58)Cc1ccccc1
• 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: 9.9134 ± 0.0007 Å
• b: 14.8425 ± 0.001 Å
• c: 17.0648 ± 0.0012 Å
• α: 67.983 ± 0.001°
• β: 89.643 ± 0.001°
• γ: 77.467 ± 0.001°
• Cell volume: 2264.5 ± 0.3 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1288
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No