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Information card for entry 1555305
Preview
| Coordinates | 1555305.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H26 N2 O4 S2 |
|---|---|
| Calculated formula | C36 H26 N2 O4 S2 |
| SMILES | CC[C@]12C(=C(C#N)C(=C3[C@]1(CC)S(=O)(=O)c1c3ccc(c1)c1ccccc1)C#N)c1ccc(cc1S2(=O)=O)c1ccccc1.CC[C@@]12C(=C(C#N)C(=C3[C@@]1(CC)S(=O)(=O)c1c3ccc(c1)c1ccccc1)C#N)c1ccc(cc1S2(=O)=O)c1ccccc1 |
| Title of publication | Fluorescent Photochromic Diarylethene That Turns on with Visible Light. |
| Authors of publication | Sumi, Takaki; Kaburagi, Tomohiro; Morimoto, Masakazu; Une, Kanako; Sotome, Hikaru; Ito, Syoji; Miyasaka, Hiroshi; Irie, Masahiro |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 19 |
| Pages of publication | 4802 - 4805 |
| a | 7.8828 ± 0.0002 Å |
| b | 13.6596 ± 0.0003 Å |
| c | 14.9014 ± 0.0003 Å |
| α | 112.825 ± 0.001° |
| β | 96.4272 ± 0.0011° |
| γ | 96.2488 ± 0.0013° |
| Cell volume | 1449.13 ± 0.06 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1177 |
| Weighted residual factors for all reflections included in the refinement | 0.1215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555305.cif |
| 238451 | 2019-11-24 | cif/ Adding structures of 1555305 via cif-deposit CGI script. |
1555305.cif |
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Users of the data should acknowledge the original authors of the
structural data.