Information card for entry 1508320

Structure parameters

• Formula: C73 H16 Cl2 F6 Li O2 P
• Calculated formula: C73 H16 Cl2 F6 Li O2 P
• SMILES: ClCCl.[P](F)(F)(F)(F)(F)[F-].O=C(OC)CCCC1([C]234[C]51([Li]4)c1c4c6c2c2c7c3c3c8c5c5c1c1c9c4c4c6c6c2c2c%10c7c7c3c3c8c8c5c5c1c1c9c9c4c4c6c2c2c6c%10c7c7c3c3c8c5c5c1c1c9c4c2c2c6c7c3c5c12)c1ccccc1
• Title of publication: Covalently chemical modification of lithium ion-encapsulated fullerene: synthesis and characterization of [Li+@PCBM]PF6(-).
• Authors of publication: Matsuo, Yutaka; Okada, Hiroshi; Maruyama, Masashi; Sato, Hiroyasu; Tobita, Hiromi; Ono, Yoshihiro; Omote, Kenji; Kawachi, Kazuhiko; Kasama, Yasuhiko
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3784 - 3787
• a: 9.8919 ± 0.0013 Å
• b: 19.91 ± 0.003 Å
• c: 21.435 ± 0.003 Å
• α: 90°
• β: 99.567 ± 0.007°
• γ: 90°
• Cell volume: 4162.9 ± 1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.2449
• Weighted residual factors for all reflections included in the refinement: 0.5918
• Goodness-of-fit parameter for all reflections included in the refinement: 2.1
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No