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Information card for entry 4130716
Preview
| Coordinates | 4130716.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 8-2 |
|---|---|
| Formula | C17 H15 N O S |
| Calculated formula | C17 H15 N O S |
| SMILES | S1c2ccccc2C(=O)C\1=C\c1ccc(N(C)C)cc1 |
| Title of publication | Twisted Hemithioindigo Photoswitches: Solvent Polarity Determines the Type of Light-Induced Rotations. |
| Authors of publication | Wiedbrauk, Sandra; Maerz, Benjamin; Samoylova, Elena; Reiner, Anne; Trommer, Florian; Mayer, Peter; Zinth, Wolfgang; Dube, Henry |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 37 |
| Pages of publication | 12219 - 12227 |
| a | 9.3079 ± 0.0008 Å |
| b | 12.1781 ± 0.0012 Å |
| c | 13.2465 ± 0.0013 Å |
| α | 106.732 ± 0.003° |
| β | 92.499 ± 0.003° |
| γ | 108.633 ± 0.003° |
| Cell volume | 1347.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0804 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130716.cif |
| 241104 | 2019-11-25 | cif/ Adding structures of 4130716, 4130717, 4130718 via cif-deposit CGI script. |
4130716.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.