Information card for entry 4032551

Structure parameters

• Formula: C79.63 H13.86 Cl0.77 F6 Li N O4 S2
• Calculated formula: C79.626 H13.855 Cl0.771 F6 Li N O4 S2
• SMILES: N(=S([O-])(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.c1(ccccc1)Cl.[Li+].c1(ccccc1)C1(c2ccccc2)c2c3c4c5c6c2c2c7c8c1c1c3c3c9c4c4c%10c%11c9c9c3c3c1c1c8c8c7c7c%12c2c6c2c6c%12c%12c7c7c8c8c%13c%14c%15c(c%11c%11c%10c(c2c54)c6c2c%11c%15c(c%122)c7%13)c9c%14c3c18
• Title of publication: Crystallographic Structure Determination of Both [5,6]- and [6,6]-Isomers of Lithium-Ion-Containing Diphenylmethano[60]fullerene.
• Authors of publication: Okada, Hiroshi; Kawakami, Hiroki; Aoyagi, Shinobu; Matsuo, Yutaka
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 11
• Pages of publication: 5868 - 5872
• a: 10.377 ± 0.001 Å
• b: 14.517 ± 0.001 Å
• c: 18.313 ± 0.002 Å
• α: 85.74 ± 0.01°
• β: 72.95 ± 0.01°
• γ: 68.68 ± 0.01°
• Cell volume: 2455.4 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.41289 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No