Information card for entry 1543266

Structure parameters

• Chemical name: compound 3
• Formula: C110 H56 O8
• Calculated formula: C110 H56 O8
• SMILES: C1(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C23c4c5c6c7C89C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C%108c5c5c8c4c4c%11C13c1c3c(c26)c2c7c6c7c%12c%13c(c%14c%10c5c5C%10%15c%16c%17c(c(c%18c%16cccc%18)C8%10c4c4c8c%11c1c1c%10c3C32c2c%11c(c(c%16c2cccc%16)C73c2c%10c3c7c(c%122)c2c%13c%14c5c5c%15c4c(c8c13)c7c25)cccc%11)cccc%17)c96
• Title of publication: Development of isomer-free fullerene bisadducts for efficient polymer solar cells
• Authors of publication: Xiao, Zuo; Geng, Xinjian; He, Dan; Jia, Xue; Ding, Liming
• Journal of publication: Energy Environ. Sci.
• Year of publication: 2016
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 2114
• a: 14.1171 ± 0.0005 Å
• b: 17.2567 ± 0.0007 Å
• c: 18.6353 ± 0.0006 Å
• α: 101.068 ± 0.003°
• β: 102.967 ± 0.003°
• γ: 96.525 ± 0.003°
• Cell volume: 4283.1 ± 0.3 ų
• Cell temperature: 100.03 ± 0.17 K
• Ambient diffraction temperature: 100.03 ± 0.17 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: 0.1302
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.2014
• Weighted residual factors for all reflections included in the refinement: 0.2242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No