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Information card for entry 4130715
Preview
| Coordinates | 4130715.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 197 |
|---|---|
| Formula | C23 H23 N O S |
| Calculated formula | C23 H23 N O S |
| 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 | 10.0156 ± 0.0004 Å |
| b | 8.0639 ± 0.0003 Å |
| c | 22.8556 ± 0.0009 Å |
| α | 90° |
| β | 97.721 ± 0.001° |
| γ | 90° |
| Cell volume | 1829.19 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.06 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4130715.cif |
| 241103 | 2019-11-25 | cif/ Adding structures of 4130715 via cif-deposit CGI script. |
4130715.cif |
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Users of the data should acknowledge the original authors of the
structural data.