Information card for entry 1543943

Structure parameters

• Formula: C91 H31 O4
• Calculated formula: C91 H31 O4
• SMILES: O(C(=O)c1cc2CC34c5c6c7c3c3c8c9c%10c%11c%12c8c8c3c3c%13c%14c(c73)c3c6c6c7c%15c%16c%17c%18c%19c%20c%16c%16c%21c%15c%15c%22c%23c(c%14c%15c37)c3c7c%14c%15c%24c%25c%26c(c%11c(c%19c%10C(C49Cc2cc1C(=O)OCCCC)c%18c5c6%17)c%26c%20c%16c%25c(c%21%22)c%24c%237)c%15c%12c%14c8c%133)CCCC.C(C)CCCC
• 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: 10.147 ± 0.0016 Å
• b: 23.719 ± 0.004 Å
• c: 21.227 ± 0.004 Å
• α: 90°
• β: 102.193 ± 0.002°
• γ: 90°
• Cell volume: 4993.6 ± 1.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No