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Information card for entry 1544989
Preview
| Coordinates | 1544989.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H15 N3 S2 |
|---|---|
| Calculated formula | C17 H15 N3 S2 |
| SMILES | S(Cc1nc(CSc2ncccc2)ccc1)c1ncccc1 |
| Title of publication | Anion exchange coupled with the reduction and dimerisation of a copper(ii) nitrate complex of tripyridyl dithioether via a single-crystal-to-single-crystal transformation |
| Authors of publication | Lee, Hyeong-Hwan; Park, In-Hyeok; Kim, Seulgi; Lee, Eunji; Ju, Huiyeong; Jung, Jong Hwa; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 4 |
| Pages of publication | 2592 |
| a | 10.5537 ± 0.0005 Å |
| b | 9.2526 ± 0.0004 Å |
| c | 16.335 ± 0.0008 Å |
| α | 90° |
| β | 107.345 ± 0.003° |
| γ | 90° |
| Cell volume | 1522.57 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0864 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544989.cif |
| 195004 | 2017-04-05 | cif/ Updating files of 1544983, 1544984, 1544985, 1544986, 1544987, 1544988, 1544989 Original log message: Adding full bibliography for 1544983--1544989.cif. |
1544989.cif |
| 189807 | 2017-01-04 | cif/ Adding structures of 1544983, 1544984, 1544985, 1544986, 1544987, 1544988, 1544989 via cif-deposit CGI script. |
1544989.cif |
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Users of the data should acknowledge the original authors of the
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