Information card for entry 4029593

Structure parameters

• Formula: C79 H31 Cl2 F5 O9
• Calculated formula: C79 H31 Cl2 F5 O9
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)[C@]12[C@]3(C4=C5C6=C3O[C@@]3(c7c1c1c8c2c2[C@]4(c4c9[C@]5(c5c%10[C@]6(c6c3c3c7c7c1c1c%11c8c8c2c4c2c4c9c5c5c9c%10c6c6c3c3c7c1c1c7c%11c8c2c2c4c5c4c(c72)c1c3c6c94)OOC(C)(C)C)OOC(C)(C)C)OOC(C)(C)C)O)O.C(Cl)Cl.c1(c(c(c(c(c1F)F)F)F)F)[C@@]12[C@@]3(C4=C5C6=C3O[C@]3(c7c1c1c8c2c2[C@@]4(c4c9[C@@]5(c5c%10[C@@]6(c6c3c3c7c7c1c1c%11c8c8c2c4c2c4c9c5c5c9c%10c6c6c3c3c7c1c1c7c%11c8c2c2c4c5c4c(c72)c1c3c6c94)OOC(C)(C)C)OOC(C)(C)C)OOC(C)(C)C)O)O.C(Cl)Cl
• Title of publication: Pentafluorophenyl Transfer Reaction: Preparation of Pentafluorophenyl [60]Fullerene Adducts through Opening of Fullerene Epoxide Moiety with Trispentafluorophenylborane.
• Authors of publication: Liang, Sisi; Xu, Liang; Jia, Zhenshan; Gan, Liangbing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5794 - 5798
• a: 14.9459 ± 0.0004 Å
• b: 19.7129 ± 0.0005 Å
• c: 36.9458 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10885.2 ± 0.5 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No