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Information card for entry 1552282
Preview
| Coordinates | 1552282.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H18 N8 O2 S2 |
|---|---|
| Calculated formula | C24 H18 N8 O2 S2 |
| SMILES | S(c1cc(c(cc1Sc1ccc(OCCN=N#N)cc1)C#N)C#N)c1ccc(OCCN=N#N)cc1 |
| Title of publication | A stimuli responsive two component supramolecular hydrogelator with aggregation-induced emission properties. |
| Authors of publication | Aschmann, Dennis; Riebe, Steffen; Neumann, Thorben; Killa, Dennis; Ostwaldt, Jan-Erik; Wölper, Christoph; Schmuck, Carsten; Voskuhl, Jens |
| Journal of publication | Soft matter |
| Year of publication | 2019 |
| Journal volume | 15 |
| Journal issue | 36 |
| Pages of publication | 7117 - 7121 |
| a | 8.1066 ± 0.0007 Å |
| b | 11.4813 ± 0.001 Å |
| c | 13.2609 ± 0.0012 Å |
| α | 93.055 ± 0.005° |
| β | 100.818 ± 0.005° |
| γ | 100.577 ± 0.005° |
| Cell volume | 1186.78 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0917 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1552282.cif |
| 225357 | 2019-11-08 | cif/ Updating files of 1552282 Original log message: Adding full bibliography for 1552282.cif. |
1552282.cif |
| 217957 | 2019-09-04 | cif/ Adding structures of 1552282 via cif-deposit CGI script. |
1552282.cif |
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Users of the data should acknowledge the original authors of the
structural data.