Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543941
Preview
| Coordinates | 1543941.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| 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. |
1543941.cif |
| 191532 | 2017-02-04 | cif/ Updating files of 1543941, 1543942, 1543943 Original log message: Adding full bibliography for 1543941--1543943.cif. |
1543941.cif |
| 185909 | 2016-08-20 | cif/ Adding structures of 1543941, 1543942, 1543943 via cif-deposit CGI script. |
1543941.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.