Information card for entry 1555342

Structure parameters

• Formula: C80 H24 O
• Calculated formula: C80 H24 O
• SMILES: c1(ccccc1)CC12c3c4C5(C6C(=O)CCCC6)c6c1c1c7c2c2c8c9c7c7c%10c%11c%12c%13c%14c%15c%16c(c6c%14c1c7%13)c5c1c5c4c4c3c2c2c8c3c(c9%10)c6c%11c7c8c9c(c%16c1c1c5c5c4c2c2c5c(c91)c8c6c32)c%15c%127.c1(ccccc1)C
• 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: 14.971 ± 0.0007 Å
• b: 17.4948 ± 0.001 Å
• c: 16.7353 ± 0.0009 Å
• α: 90°
• β: 107.46 ± 0.006°
• γ: 90°
• Cell volume: 4181.3 ± 0.4 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 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: 0.0862
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No