Information card for entry 1512310

Structure parameters

• Common name: LiC60CpHTFPB
• Chemical name: [LiC60(C5H6)][B(C6H3(CF3)2)4]
• Formula: C97 H18 B F24 Li
• Calculated formula: C97 H18 B F24 Li
• SMILES: C123C4C5c6c1c1c7c8c6C6=[C]9%10[C]=5(c5c%11C=4c4c%12C2(c2c1c1c7c7c%13c8c6c6c8c9c5c5c9c%11c4c4c%11c%12c2c2c1c1c7c7c%13c6c6c8c5c5c9c4c4c%11c2c1c1c4c5c6c71)[C@H]1C=C[C@@H]3C1)[Li]%10.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Efficient diels-alder addition of cyclopentadiene to lithium ion encapsulated [60]fullerene.
• Authors of publication: Kawakami, Hiroki; Okada, Hiroshi; Matsuo, Yutaka
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4466 - 4469
• a: 12.968 ± 0.0004 Å
• b: 13.2685 ± 0.0004 Å
• c: 19.4117 ± 0.0006 Å
• α: 105.621 ± 0.0014°
• β: 98.5106 ± 0.0015°
• γ: 97.0837 ± 0.0015°
• Cell volume: 3134.27 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1844
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.2647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No