Information card for entry 4035124

Structure parameters

• Formula: C68 H24 O8
• Calculated formula: C68 H24 O8
• SMILES: c12c3c4c5c6c7c8c9c(c%10c1c1c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c9c9c%20c%17c(c%109)c1c%12%16)C8(C1=C8C%21(c%19c9c(c%10c%14C%12(C%14=C(C4(OC)c(c%13%12)c3%11)C3(C5=C7C1(C1=C3C%14(C%10=C9C81OC)OC)OC)OC)OC)c%15%18)OC)OC)c26
• Title of publication: Octaalkoxyfullerenes: Widely LUMO-Tunable C_{2 v}-Symmetric Fullerene Derivatives.
• Authors of publication: Ueno, Hiroshi; Uchiyama, Kouya; Ma, Yue; Watanabe, Keita; Yoza, Kenji; Matsuo, Yutaka; Moriyama, Hiroshi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10655 - 10659
• a: 11.8424 ± 0.0003 Å
• b: 11.8424 ± 0.0003 Å
• c: 23.682 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2876.26 ± 0.13 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No