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Information card for entry 7230091
Preview
| Coordinates | 7230091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TPECNThi |
|---|---|
| Formula | C36 H24 N2 S |
| Calculated formula | C36 H24 N2 S |
| SMILES | s1c2ccccc2nc1/C(=C/c1ccc(cc1)C(c1ccccc1)=C(c1ccccc1)c1ccccc1)C#N |
| Title of publication | A TPE–benzothiazole piezochromic and acidichromic molecular switch with high solid state luminescent efficiency |
| Authors of publication | Ma, Chunping; He, Jiajun; Xu, Bingjia; Xie, Gaoyi; Xie, Zongliang; Mao, Zhu; Chi, Zhenguo |
| Journal of publication | RSC Advances |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 12 |
| Pages of publication | 6252 |
| a | 10.3022 ± 0.0006 Å |
| b | 10.3149 ± 0.0007 Å |
| c | 13.799 ± 0.0008 Å |
| α | 110.494 ± 0.006° |
| β | 96.161 ± 0.005° |
| γ | 98.769 ± 0.005° |
| Cell volume | 1336.9 ± 0.16 Å3 |
| Cell temperature | 150.01 ± 0.1 K |
| Ambient diffraction temperature | 150.01 ± 0.1 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 | 0.0392 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230091.cif |
| 206292 | 2018-02-08 | cif/ Adding structures of 7230091 via cif-deposit CGI script. |
7230091.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.