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Information card for entry 4037801
Preview
| Coordinates | 4037801.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H14 O6 S2 |
|---|---|
| Calculated formula | C22 H14 O6 S2 |
| SMILES | s1c(cc(C2=C(C(=O)c3ccccc3C2=O)c2cc(sc2C)C(=O)O)c1C)C(=O)O |
| 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 | 24.614 ± 0.007 Å |
| b | 11.524 ± 0.003 Å |
| c | 7.454 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2114.3 ± 1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0569 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.41328 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246784 (current) | 2020-01-14 | cif/ Adding structures of 4037801 via cif-deposit CGI script. |
4037801.cif |
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Users of the data should acknowledge the original authors of the
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