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Information card for entry 1507827
Preview
| Coordinates | 1507827.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C77 H14 O4 S2 |
|---|---|
| Calculated formula | C77 H14 O4 S2 |
| SMILES | C12(C3(c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c2c2c8c3c3c4c4c9c5c1c1c6c7c2c3c41)OC(=O)c1c(cccc1C)C)OC(=O)c1ccccc1.S=C=S |
| Title of publication | FeCl3-mediated synthesis of fullerenyl esters as low-LUMO acceptors for organic photovoltaic devices. |
| Authors of publication | Hashiguchi, Masahiko; Obata, Naoki; Maruyama, Masashi; Yeo, Kee Sheng; Ueno, Takao; Ikebe, Tomohiko; Takahashi, Isao; Matsuo, Yutaka |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 3276 - 3279 |
| a | 9.898 ± 0.0003 Å |
| b | 15.7352 ± 0.0004 Å |
| c | 27.3241 ± 0.0007 Å |
| α | 90° |
| β | 98.3298 ± 0.0015° |
| γ | 90° |
| Cell volume | 4210.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1457 |
| Residual factor for significantly intense reflections | 0.0984 |
| Weighted residual factors for significantly intense reflections | 0.2266 |
| Weighted residual factors for all reflections included in the refinement | 0.2686 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.276 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507827.cif |
| 113484 | 2014-05-13 | cif/ Updating files of 1507826, 1507827, 1507828 Original log message: Adding full bibliography for 1507826--1507828.cif. |
1507827.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507827.cif |
| 62315 | 2012-07-07 | cif/ Adding structures of 1507827 via cif-deposit CGI script. |
1507827.cif |
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Users of the data should acknowledge the original authors of the
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