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Information card for entry 4130718
Preview
| Coordinates | 4130718.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 48-2 |
|---|---|
| Formula | C19 H19 N O S |
| Calculated formula | C19 H19 N O S |
| SMILES | S1c2ccccc2C(=O)C\1=C\c1c(cc(N(C)C)cc1C)C |
| 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 | 9.7376 ± 0.0003 Å |
| b | 18.717 ± 0.0006 Å |
| c | 8.9622 ± 0.0003 Å |
| α | 90° |
| β | 97.579 ± 0.001° |
| γ | 90° |
| Cell volume | 1619.17 ± 0.09 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 | 0.0521 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
4130718.cif |
| 241104 | 2019-11-25 | cif/ Adding structures of 4130716, 4130717, 4130718 via cif-deposit CGI script. |
4130718.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.