Information card for entry 1543941

Structure parameters

• Formula: C82 H14 O2
• Calculated formula: C82 H14 O2
• SMILES: C123C4(c5c6c7c1c1c8c2c2c9c4c4c5c5c%10c6c6c7c7c1c1c%11c8c8c2c2c9c9c4c4c5c5c%12c%10c%10c6c6c7c1c1c7c%11c8c8c2c2c9c9c4c5c4c5c%12c%10c%10c6c1c1c6c7c8c7c2c9c4c(c5c%101)c67)C3c1ccccc1
• Title of publication: Regioisomer effects of [70]fullerene mono-adduct acceptors in bulk heterojunction polymer solar cells.
• Authors of publication: Umeyama, Tomokazu; Miyata, Tetsushi; Jakowetz, Andreas C.; Shibata, Sho; Kurotobi, Kei; Higashino, Tomohiro; Koganezawa, Tomoyuki; Tsujimoto, Masahiko; Gélinas, Simon; Matsuda, Wakana; Seki, Shu; Friend, Richard H.; Imahori, Hiroshi
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 181 - 188
• a: 10.9852 ± 0.0007 Å
• b: 20.5331 ± 0.0014 Å
• c: 19.4487 ± 0.0013 Å
• α: 90°
• β: 91.193 ± 0.006°
• γ: 90°
• Cell volume: 4385.9 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1649
• Residual factor for significantly intense reflections: 0.1491
• Weighted residual factors for significantly intense reflections: 0.3966
• Weighted residual factors for all reflections included in the refinement: 0.4125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No