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Information card for entry 4130717
Preview
| Coordinates | 4130717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H19 N O S |
|---|---|
| Calculated formula | C19 H19 N O S |
| SMILES | c12ccccc1C(=O)C(=C\c1c(cc(cc1C)C)N(C)C)\S2 |
| 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 | 8.331 ± 0.0004 Å |
| b | 9.1106 ± 0.0004 Å |
| c | 11.7677 ± 0.0005 Å |
| α | 78.4434 ± 0.0013° |
| β | 88.9037 ± 0.0013° |
| γ | 63.9928 ± 0.0011° |
| Cell volume | 784.06 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.037 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
4130717.cif |
| 241104 | 2019-11-25 | cif/ Adding structures of 4130716, 4130717, 4130718 via cif-deposit CGI script. |
4130717.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.