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Information card for entry 4037800
Preview
| Coordinates | 4037800.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H14 O6 S2 |
|---|---|
| Calculated formula | C22 H14 O6 S2 |
| SMILES | s1c(c(C2=C(c3cc(sc3C)C(=O)O)C(=O)c3c(C2=O)cccc3)cc1C(=O)O)C |
| Title of publication | A Suzuki Approach to Quinone Based Diarylethene Photochromes. |
| Authors of publication | Patel, Dinesh G.; Mitchell, Travis B.; Myers, Shea Douglas; Carter, Dorothy A.; Novak, Frank A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 7.6804 ± 0.0003 Å |
| b | 9.7291 ± 0.0004 Å |
| c | 16.249 ± 0.0007 Å |
| α | 84.504 ± 0.001° |
| β | 88.521 ± 0.001° |
| γ | 71.516 ± 0.001° |
| Cell volume | 1146.24 ± 0.08 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0347 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246783 (current) | 2020-01-14 | cif/ Adding structures of 4037800 via cif-deposit CGI script. |
4037800.cif |
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Users of the data should acknowledge the original authors of the
structural data.