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Information card for entry 7118338
Preview
| Coordinates | 7118338.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H36 N2 O S |
|---|---|
| Calculated formula | C39 H36 N2 O S |
| SMILES | s1c2C3(n4c(c(nc4c2cc1c1ccccc1)c1ccccc1)c1ccccc1)C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C |
| Title of publication | Thiophene-substituted phenoxyl-imidazolyl radical complexes with high photosensitivity. |
| Authors of publication | Ikezawa, Takahiro; Mutoh, Katsuya; Kobayashi, Yoichi; Abe, Jiro |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 12 |
| Pages of publication | 2465 - 2468 |
| a | 12.934 ± 0.0008 Å |
| b | 9.3801 ± 0.0005 Å |
| c | 26.147 ± 0.0015 Å |
| α | 90° |
| β | 97.1867 ± 0.0008° |
| γ | 90° |
| Cell volume | 3147.3 ± 0.3 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0465 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0809 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118338.cif |
| 175872 | 2016-02-04 | cif/ Updating files of 7118336, 7118337, 7118338 Original log message: Adding full bibliography for 7118336--7118338.cif. |
7118338.cif |
| 173529 | 2016-01-06 | cif/ Adding structures of 7118336, 7118337, 7118338 via cif-deposit CGI script. |
7118338.cif |
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Users of the data should acknowledge the original authors of the
structural data.