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Information card for entry 4132370
Preview
| Coordinates | 4132370.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H8 N2 S2 |
|---|---|
| Calculated formula | C10 H8 N2 S2 |
| SMILES | c1cc(ccn1)SSc1ccncc1 |
| Title of publication | Controlling Supramolecular Chirality of Two-Component Hydrogels by J- and H-Aggregation of Building Blocks. |
| Authors of publication | Liu, Guofeng; Sheng, Jianhui; Wu, Hongwei; Yang, Chaolong; Yang, Guangbao; Li, Yongxin; Ganguly, Rakesh; Zhu, Liangliang; Zhao, Yanli |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 20 |
| Pages of publication | 6467 - 6473 |
| a | 6.51 ± 0.0003 Å |
| b | 8.6267 ± 0.0003 Å |
| c | 17.3423 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 973.94 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 20 |
| Hermann-Mauguin space group symbol | C 2 2 21 |
| Hall space group symbol | C 2c 2 |
| Residual factor for all reflections | 0.0498 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0692 |
| Weighted residual factors for all reflections included in the refinement | 0.0754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4132370.cif |
| 242353 | 2019-11-26 | cif/ Adding structures of 4132370 via cif-deposit CGI script. |
4132370.cif |
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Users of the data should acknowledge the original authors of the
structural data.