Information card for entry 4035123

Structure parameters

• Formula: C76 H40 O9
• Calculated formula: C76 H40 O9.001
• SMILES: C12(c3c4c5c6c7c3c3c8c9c%10c%11c%12c%13c%14c(c(c23)C2(c%14c3c%14c%15c%16c3C3(C%17C(C1=C23)(c4c1C2(C=%17C%16(C3=C2C2(c4c%16c%17c(c(c%13%14)c%12c%12c%10c%10c(c6c(c2c51)c4c%10c%17%12)c79)c%15C3%16OCC)OCC)OCC)OCC)OCC)OCC)OCC)c8%11)OCC.O
• 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: 13.2455 ± 0.001 Å
• b: 13.4892 ± 0.0009 Å
• c: 16.3343 ± 0.0013 Å
• α: 101.966 ± 0.005°
• β: 106.648 ± 0.004°
• γ: 108.546 ± 0.004°
• Cell volume: 2503.7 ± 0.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1352
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.3256
• Weighted residual factors for all reflections included in the refinement: 0.3533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No