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Information card for entry 1559033
Preview
| Coordinates | 1559033.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H22 S2 |
|---|---|
| Calculated formula | C34 H22 S2 |
| Title of publication | Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives. |
| Authors of publication | Dekkiche, Hervé; Gemma, Andrea; Tabatabaei, Fatemeh; Batsanov, Andrei S.; Niehaus, Thomas; Gotsmann, Bernd; Bryce, Martin R. |
| Journal of publication | Nanoscale |
| Year of publication | 2020 |
| Journal volume | 12 |
| Journal issue | 36 |
| Pages of publication | 18908 - 18917 |
| a | 9.7811 ± 0.0004 Å |
| b | 23.2361 ± 0.0011 Å |
| c | 11.2452 ± 0.0005 Å |
| α | 90° |
| β | 108.171 ± 0.002° |
| γ | 90° |
| Cell volume | 2428.29 ± 0.19 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.072 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.1245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559033.cif |
| 257629 | 2020-10-06 | cif/ Updating files of 1559032, 1559033 Original log message: Adding full bibliography for 1559032--1559033.cif. |
1559033.cif |
| 256294 | 2020-09-10 | cif/ Adding structures of 1559032, 1559033 via cif-deposit CGI script. |
1559033.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.