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Information card for entry 7224174
Preview
| Coordinates | 7224174.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H40 N14 S4 |
|---|---|
| Calculated formula | C22 H40 N14 S4 |
| SMILES | C(=S)(N)N.S=C(N)N.c1(cnc(cn1)C)C.c1nc(cnc1C)C.C(=S)(N)N.C(=S)(N)N.c1(cnc(cn1)C)C |
| Title of publication | Single crystals that spontaneously spawn other single crystals: a ternary and a binary adduct of thiourea and 2,5-dimethylpyrazine |
| Authors of publication | Taouss, Christina; Döring, Cindy; Jones, Peter G.; Pinkert, Lukas; Strey, Mark |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 10 |
| Pages of publication | 1842 |
| a | 7.9939 ± 0.0002 Å |
| b | 9.0331 ± 0.0004 Å |
| c | 11.1337 ± 0.0005 Å |
| α | 89.976 ± 0.004° |
| β | 83.248 ± 0.003° |
| γ | 85.245 ± 0.003° |
| Cell volume | 795.6 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0499 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0814 |
| Weighted residual factors for all reflections included in the refinement | 0.0864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224174.cif |
| 177742 | 2016-03-05 | cif/ Updating files of 7224174, 7224175, 7224176 Original log message: Adding full bibliography for 7224174--7224176.cif. |
7224174.cif |
| 176306 | 2016-02-10 | cif/ Adding structures of 7224174, 7224175, 7224176 via cif-deposit CGI script. |
7224174.cif |
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Users of the data should acknowledge the original authors of the
structural data.