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Information card for entry 2022368
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| Coordinates | 2022368.cif |
|---|---|
| Structure factors | 2022368.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-[(Prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine |
|---|---|
| Formula | C5 H7 N3 S2 |
| Calculated formula | C5 H7 N3 S2 |
| Title of publication | Synthesis, structure and computational study of 5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (<i>Pesta</i>) and its heterometallic π,σ-complex [Cu~2~FeCl~2~(<i>Pesta</i>)~4~][FeCl~4~] |
| Authors of publication | Slyvka, Yurii; Kinzhybalo, Vasyl; Shyyka, Olga; Mys'kiv, Marian |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 5 |
| Pages of publication | 249 - 256 |
| a | 6.088 ± 0.003 Å |
| b | 7.826 ± 0.003 Å |
| c | 8.623 ± 0.003 Å |
| α | 79.8 ± 0.03° |
| β | 72.96 ± 0.03° |
| γ | 80.62 ± 0.03° |
| Cell volume | 383.9 ± 0.3 Å3 |
| Cell temperature | 160.15 K |
| Ambient diffraction temperature | 160.15 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266204 (current) | 2021-06-06 | cif/ Updating files of 2022368, 2022369 Original log message: Adding full bibliography for 2022368--2022369.cif. |
2022368.cif 2022368.hkl |
| 264612 | 2021-04-28 | cif/ hkl/ Adding structures of 2022368, 2022369 via cif-deposit CGI script. |
2022368.cif 2022368.hkl |
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Users of the data should acknowledge the original authors of the
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