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Information card for entry 7241495
Preview
| Coordinates | 7241495.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H11 N7 O6 S3 |
|---|---|
| Calculated formula | C13 H11 N7 O6 S3 |
| SMILES | S=C1NC(=S)NC(=S)N1.O=n1ccc(N(=O)=O)cc1.O=n1ccc(N(=O)=O)cc1 |
| 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 | 17.0067 ± 0.0003 Å |
| b | 4.5591 ± 0.0001 Å |
| c | 24.5193 ± 0.0003 Å |
| α | 90° |
| β | 108.58 ± 0.002° |
| γ | 90° |
| Cell volume | 1802.02 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0281 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0675 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
7241495.cif |
| 261623 | 2021-02-05 | cif/ Updating files of 7241492, 7241493, 7241494, 7241495 Original log message: Adding full bibliography for 7241492--7241495.cif. |
7241495.cif |
| 259296 | 2020-11-29 | cif/ Adding structures of 7241492, 7241493, 7241494, 7241495 via cif-deposit CGI script. |
7241495.cif |
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Users of the data should acknowledge the original authors of the
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