Information card for entry 1547178

Structure parameters

• Formula: C77 H15 N O2 S3
• Calculated formula: C77 H15 N O2 S3
• SMILES: S(=O)(=O)(c1ccc(C)cc1)n1c2c(cccc2)c2C34c5c6c7c8c9c5c5c%10C3c3c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%17c%17c%22c%23c%24c(c%14c%14c%25c%26c%27c(c6C4(Cc12)C%26c3c%13%25)c1c7c2c8c(c%20c9c5c%19c(c%18c%12%15)c%10%11)c%21c%22c2c%23c1c%27c%24%14)c%16%17.S=C=S
• Title of publication: Cascade Radical Reaction of N-Sulfonyl-2-allylanilines with [60]Fullerene: Synthesis and Functionalization of (2-Indolinyl)methylated Hydrofullerenes.
• Authors of publication: Jiang, Sheng-Peng; Zhang, Mengmeng; Wang, Cheng-Yu; Yang, Shangfeng; Wang, Guan-Wu
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5110 - 5113
• a: 9.9333 ± 0.0002 Å
• b: 32.2929 ± 0.0006 Å
• c: 28.6843 ± 0.0006 Å
• α: 90°
• β: 96.813 ± 0.002°
• γ: 90°
• Cell volume: 9136.2 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.1869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No