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Information card for entry 7227887
Preview
| Coordinates | 7227887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-(1,3-Dimethyl-1H-indol-2-yl)-2,1,3-benzothiadiazole |
|---|---|
| Formula | C16 H13 N3 S |
| Calculated formula | C16 H13 N3 S |
| SMILES | s1nc2c(c3n(c4ccccc4c3C)C)cccc2n1 |
| Title of publication | Indolylbenzothiadiazoles with varying substituents on the indole ring: a systematic study on the self-recovering mechanochromic luminescence |
| Authors of publication | Ito, Suguru; Taguchi, Tomohiro; Yamada, Takeshi; Ubukata, Takashi; Yamaguchi, Yoshitaka; Asami, Masatoshi |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 28 |
| Pages of publication | 16953 |
| a | 8.367 ± 0.003 Å |
| b | 8.84 ± 0.003 Å |
| c | 10.153 ± 0.003 Å |
| α | 80.099 ± 0.013° |
| β | 67.01 ± 0.011° |
| γ | 82.285 ± 0.014° |
| Cell volume | 679.2 ± 0.4 Å3 |
| Cell temperature | 223 K |
| Ambient diffraction temperature | 223 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 | 0.0646 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.175 |
| Weighted residual factors for all reflections included in the refinement | 0.1786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227887.cif |
| 194384 | 2017-03-21 | cif/ Adding structures of 7227886, 7227887, 7227888, 7227889, 7227890, 7227891, 7227892 via cif-deposit CGI script. |
7227887.cif |
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Users of the data should acknowledge the original authors of the
structural data.