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Information card for entry 8000238
Preview
| Coordinates | 8000238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 12 |
|---|---|
| Formula | C18 H16 O S |
| Calculated formula | C18 H16 O S |
| SMILES | S1/C(C(=O)c2c1cccc2)=C\c1c(cc(cc1C)C)C |
| Title of publication | Ingredients to TICT Formation in Donor Substituted Hemithioindigo. |
| Authors of publication | Wiedbrauk, Sandra; Maerz, Benjamin; Samoylova, Elena; Mayer, Peter; Zinth, Wolfgang; Dube, Henry |
| Journal of publication | The journal of physical chemistry letters |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 7 |
| Pages of publication | 1585 - 1592 |
| a | 13.5107 ± 0.0004 Å |
| b | 8.4433 ± 0.0002 Å |
| c | 13.5676 ± 0.0004 Å |
| α | 90° |
| β | 109.311 ± 0.001° |
| γ | 90° |
| Cell volume | 1460.64 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0605 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000238.cif |
| 196162 | 2017-05-05 | cif/ Updating files of 8000237, 8000238, 8000239, 8000240 Original log message: Adding full bibliography for 8000237--8000240.cif. |
8000238.cif |
| 194457 | 2017-03-24 | cif/ Adding structures of 8000237, 8000238, 8000239, 8000240 via cif-deposit CGI script. |
8000238.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.