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Information card for entry 7241494
Preview
| Coordinates | 7241494.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H11 N5 O2 S5 |
|---|---|
| Calculated formula | C13 H11 N5 O2 S5 |
| SMILES | S(Sc1n(=O)cccc1)c1n(=O)cccc1.S=C1NC(=S)NC(=S)N1 |
| Title of publication | The role of sulfur interactions in crystal architecture: experimental and quantum theoretical studies on hydrogen, halogen, and chalcogen bonds in trithiocyanuric acid–pyridine N-oxide co-crystals |
| Authors of publication | Wzgarda-Raj, Kinga; Palusiak, Marcin; Wojtulewski, Sławomir; Rybarczyk-Pirek, Agnieszka J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 2 |
| Pages of publication | 324 - 334 |
| a | 9.325 ± 0.0003 Å |
| b | 9.4506 ± 0.0004 Å |
| c | 11.092 ± 0.0004 Å |
| α | 108.119 ± 0.003° |
| β | 91.734 ± 0.003° |
| γ | 112.132 ± 0.004° |
| Cell volume | 848.43 ± 0.06 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 | 0.0236 |
| Residual factor for significantly intense reflections | 0.0218 |
| Weighted residual factors for significantly intense reflections | 0.0542 |
| Weighted residual factors for all reflections included in the refinement | 0.0553 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241494.cif |
| 261623 | 2021-02-05 | cif/ Updating files of 7241492, 7241493, 7241494, 7241495 Original log message: Adding full bibliography for 7241492--7241495.cif. |
7241494.cif |
| 259296 | 2020-11-29 | cif/ Adding structures of 7241492, 7241493, 7241494, 7241495 via cif-deposit CGI script. |
7241494.cif |
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Users of the data should acknowledge the original authors of the
structural data.