Information card for entry 4033018

Structure parameters

• Formula: C76 H10 Cl2 F6 Li N O4 S2
• Calculated formula: C75.9963 H9.9926 Cl1.9926 F6 Li N O4 S2
• SMILES: [Li+].C123C4(c5c6c7c1c1c8c2c2c9c4c4c5c5c%10c%11c4c4c9c9c2c2c8c8c%12c1c1c7c7c6c5c5c6c7c7c1c%12c1c%12c8c2c2c9c8c4c%11c4c(c%105)c5c6c7c1c1c%12c2c8c4c51)C13c2ccccc2c2c1cccc2.N(=S([O-])(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.C(Cl)Cl
• Title of publication: Synthesis and Crystal Structure of Li(+)@Fluoreno[60]fullerene: Effect of Encapsulated Lithium Ion on Electrochemistry of Spiroannelated Fullerene.
• Authors of publication: Ueno, Hiroshi; Okada, Hiroshi; Aoyagi, Shinobu; Matsuo, Yutaka
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 21
• Pages of publication: 11631 - 11635
• a: 13.409 ± 0.003 Å
• b: 22.975 ± 0.005 Å
• c: 14.825 ± 0.003 Å
• α: 90°
• β: 90.869 ± 0.003°
• γ: 90°
• Cell volume: 4566.6 ± 1.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 8
• 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: 0.0601
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No