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Information card for entry 1545877
Preview
| Coordinates | 1545877.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H19 Br N2 O3 S |
|---|---|
| Calculated formula | C23 H19 Br N2 O3 S |
| SMILES | Brc1sccc1c1cc2c(N(C3(Oc4ccc(N(=O)=O)cc4C=C3)C2(C)C)C)cc1 |
| 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 | 19.967 ± 0.007 Å |
| b | 11.759 ± 0.003 Å |
| c | 8.67 ± 0.002 Å |
| α | 90° |
| β | 94.66 ± 0.018° |
| γ | 90° |
| Cell volume | 2028.9 ± 1 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1058 |
| Residual factor for significantly intense reflections | 0.0803 |
| Weighted residual factors for significantly intense reflections | 0.1859 |
| Weighted residual factors for all reflections included in the refinement | 0.2001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195777 (current) | 2017-04-26 | cif/ Adding structures of 1545876, 1545877 via cif-deposit CGI script. |
1545877.cif |
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