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Information card for entry 1545876
Preview
| Coordinates | 1545876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H20 N2 O3 S |
|---|---|
| Calculated formula | C23 H20 N2 O3 S |
| SMILES | s1ccc(c2ccc3N(C4(Oc5ccc(N(=O)=O)cc5C=C4)C(c3c2)(C)C)C)c1 |
| Title of publication | Systematic variation of thiophene substituents in photochromic spiropyrans |
| Authors of publication | Stefan, Mihaela Corina; Dissanayake, Dushanthi; McCandless, Gregory T.; Biewer, Michael C. |
| Journal of publication | Photochem. Photobiol. Sci. |
| Year of publication | 2017 |
| a | 10.02 ± 0.002 Å |
| b | 11.238 ± 0.003 Å |
| c | 17.984 ± 0.005 Å |
| α | 90° |
| β | 101.851 ± 0.011° |
| γ | 90° |
| Cell volume | 1981.9 ± 0.9 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0726 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195777 (current) | 2017-04-26 | cif/ Adding structures of 1545876, 1545877 via cif-deposit CGI script. |
1545876.cif |
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