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Information card for entry 8106891
Preview
| Coordinates | 8106891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H10 N4 S4 |
|---|---|
| Calculated formula | C9 H10 N4 S4 |
| SMILES | Cc1nnc(s1)S/C=C(\C)Sc1nnc(C)s1 |
| Title of publication | Crystal structure of 2,2′-[(1E)-prop-1-ene-1,2-diyldisulfanediyl]bis(5-methyl-2,5-dihydro-1,3,4-thiadiazole, C9H10N4S4 |
| Authors of publication | Du, Xi-Gang; Wang, Chun-Wei |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 2 |
| Pages of publication | 411 - 412 |
| a | 5.668 ± 0.002 Å |
| b | 23.957 ± 0.009 Å |
| c | 10.16 ± 0.004 Å |
| α | 90° |
| β | 100.215 ± 0.004° |
| γ | 90° |
| Cell volume | 1357.7 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0542 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.0901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281764 (current) | 2023-03-09 | cif/ Adding structures of 8106891 via cif-deposit CGI script. |
8106891.cif |
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Users of the data should acknowledge the original authors of the
structural data.