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Information card for entry 1543943
Preview
| Coordinates | 1543943.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196323 (current) | 2017-05-06 | cif/ Updating files of 1543941, 1543942, 1543943 Original log message: Adding full bibliography for 1543941--1543943.cif. |
1543943.cif |
| 191532 | 2017-02-04 | cif/ Updating files of 1543941, 1543942, 1543943 Original log message: Adding full bibliography for 1543941--1543943.cif. |
1543943.cif |
| 185909 | 2016-08-20 | cif/ Adding structures of 1543941, 1543942, 1543943 via cif-deposit CGI script. |
1543943.cif |
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Users of the data should acknowledge the original authors of the
structural data.