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Information card for entry 4126596
Preview
| Coordinates | 4126596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | cp157 |
|---|---|
| Formula | C20 H22 N2 O |
| Calculated formula | C20 H22 N2 O |
| SMILES | O=C1c2c(N(C\1=C\c1ccc(N(C)C)cc1)CCC)cccc2 |
| Title of publication | Hemiindigo - Highly Bistable Photoswitching at the Biooptical Window. |
| Authors of publication | Petermayer, Christian; Thumser, Stefan; Kink, Florian; Mayer, Peter; Dube, Henry |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 5.597 ± 0.0001 Å |
| b | 8.462 ± 0.0002 Å |
| c | 34.1983 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1619.69 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0391 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| 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 |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126596.cif |
| 202002 | 2017-10-14 | cif/ Adding structures of 4126594, 4126595, 4126596, 4126597 via cif-deposit CGI script. |
4126596.cif |
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Users of the data should acknowledge the original authors of the
structural data.