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Information card for entry 1518080
Preview
| Coordinates | 1518080.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H50 S2 |
|---|---|
| Calculated formula | C48 H50 S2 |
| SMILES | S(Sc1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Diaryldichalcogenide radical cations |
| Authors of publication | Mallow, Ole; Khanfar, Monther A.; Malischewski, Moritz; Finke, Pamela; Hesse, Malte; Lork, Enno; Augenstein, Timo; Breher, Frank; Harmer, Jeffrey R.; Vasilieva, Nadezhda V.; Zibarev, Andrey; Bogomyakov, Artem S.; Seppelt, Konrad; Beckmann, Jens |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 497 |
| a | 15.695 ± 0.003 Å |
| b | 15.264 ± 0.002 Å |
| c | 16.274 ± 0.002 Å |
| α | 90° |
| β | 93.45 ± 0.01° |
| γ | 90° |
| Cell volume | 3891.7 ± 1 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.101 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.1446 |
| Weighted residual factors for all reflections included in the refinement | 0.1663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1518080.cif |
| 130979 | 2015-02-04 | cif/ Updating files of 1518079, 1518080, 1518081, 1518082, 1518083, 1518084 Original log message: Adding full bibliography for 1518079--1518084.cif. |
1518080.cif |
| 125652 | 2014-10-22 | cif/ Adding structures of 1518079, 1518080, 1518081, 1518082, 1518083, 1518084 via cif-deposit CGI script. |
1518080.cif |
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Users of the data should acknowledge the original authors of the
structural data.