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Information card for entry 7121251
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| Coordinates | 7121251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4,4'-(10-phenyl-10H-spiro[acridine-9,1'-indene]-2',3'-diyl)bis(5-methyl-2-phenylthiazole) |
|---|---|
| Formula | C47 H33 N3 S2 |
| Calculated formula | C47 H33 N3 S2 |
| SMILES | s1c(nc(c1C)C1=C(c2nc(sc2C)c2ccccc2)c2ccccc2C21c1ccccc1N(c1c2cccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Photochromism of a spiro-functionalized diarylethene derivative: multi-colour fluorescence modulation with a photon-quantitative photocyclization reactivity. |
| Authors of publication | Nakagawa, Tetsuya; Miyasaka, Yosuke; Yokoyama, Yasushi |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 26 |
| Pages of publication | 3207 - 3210 |
| a | 9.99169 ± 0.00011 Å |
| b | 14.13348 ± 0.00014 Å |
| c | 13.64326 ± 0.00015 Å |
| α | 90° |
| β | 110.211 ± 0.0012° |
| γ | 90° |
| Cell volume | 1808.03 ± 0.04 Å3 |
| Cell temperature | 223 K |
| Ambient diffraction temperature | 223 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121251.cif |
| 228175 | 2019-11-17 | cif/ Updating files of 7121251 Original log message: Adding full bibliography for 7121251.cif. |
7121251.cif |
| 206280 | 2018-02-08 | cif/ Adding structures of 7121251 via cif-deposit CGI script. |
7121251.cif |
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Users of the data should acknowledge the original authors of the
structural data.