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Information card for entry 2311438
Preview
| Coordinates | 2311438.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,2-Bis[(1-methyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]ethane |
|---|---|
| Formula | C6 H10 N8 S2 |
| Calculated formula | C6 H10 N8 S2 |
| SMILES | S(c1n(nnn1)C)CCSc1n(nnn1)C |
| Title of publication | A monoclinic polymorph of 1,2-bis-[(1-methyl-1<i>H</i>-tetra-zol-5-yl)sulfan-yl]ethane (BMTTE). |
| Authors of publication | Argibay-Otero, Saray; Gómez-Paz, Olaya; Carballo, Rosa |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 10 |
| Pages of publication | 1523 - 1525 |
| a | 8.2456 ± 0.001 Å |
| b | 13.7471 ± 0.0017 Å |
| c | 9.6878 ± 0.0012 Å |
| α | 90° |
| β | 92.643 ± 0.004° |
| γ | 90° |
| Cell volume | 1097 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0232 |
| Residual factor for significantly intense reflections | 0.0222 |
| Weighted residual factors for significantly intense reflections | 0.0565 |
| Weighted residual factors for all reflections included in the refinement | 0.0569 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311438.cif |
| 245886 | 2019-12-25 | cif/ Adding structures of 2311438 via cif-deposit CGI script. |
2311438.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.