Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8107376
Preview
| Coordinates | 8107376.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | '3,3'-disulfanediyldi(1H-1,2,4-triazol-5-amine) monohydrate' |
|---|---|
| Chemical name | '3,3'-disulfanediyldi(1H-1,2,4-triazol-5-amine) monohydrate' |
| Formula | C4 H8 N8 O S2 |
| Calculated formula | C4 H8 N8 O S2 |
| SMILES | S(Sc1n[nH]c(n1)N)c1n[nH]c(n1)N.O |
| Title of publication | The crystal structure of 3,3′-disulfanediyldi(1H-1,2,4-triazol-5-amine) monohydrate, C4H8N8OS2 |
| Authors of publication | Khayrullaev, Giyosiddin; Torambetov, Batirbay; Kadirova, Shakhnoza; Vaksler, Yevhenii |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 1 |
| Pages of publication | 141 - 144 |
| a | 7.4377 ± 0.0005 Å |
| b | 7.5032 ± 0.0005 Å |
| c | 10.0964 ± 0.0006 Å |
| α | 91.481 ± 0.005° |
| β | 108.906 ± 0.005° |
| γ | 110.678 ± 0.006° |
| Cell volume | 492.41 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0759 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.1703 |
| Weighted residual factors for all reflections included in the refinement | 0.1888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284707 (current) | 2023-06-29 | cif/8/10/73/ Corrected the malformed GEOM_HBOND loop in entry 8107376 by introducing the '_geom_hbond_publ_flag' data item. Restored the '_refine_diff_density_max', '_refine_diff_density_min', '_refine_diff_density_rms' and '_shelx_res_file' data items that were incorrectly treated as a single concatenated value of the '_geom_hbond_site_symmetry_A' data item. |
8107376.cif |
| 284481 | 2023-06-15 | cif/ Adding structures of 8107376 via cif-deposit CGI script. |
8107376.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.