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Information card for entry 8105696
Preview
| Coordinates | 8105696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H8 N6 O3 S |
|---|---|
| Calculated formula | C5 H8 N6 O3 S |
| SMILES | s1ccnc1/C=N/[NH+]=C(N)N.O=N(=O)[O-] |
| Title of publication | Crystal structure of (E)-amino(2-(thiazol-2-ylmethylene)hydrazineyl)methaniminium nitrate, C10H16N12O6S2 |
| Authors of publication | Jin, Ze-Sen; Liu, E.; Liu, Xiao-jing; Li, Zhuang-yu; Jian, Fang-fang; Liang, Tongling |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 3 |
| Pages of publication | 357 - 359 |
| a | 7.6977 ± 0.0002 Å |
| b | 11.5353 ± 0.0003 Å |
| c | 11.7533 ± 0.0003 Å |
| α | 67.973 ± 0.002° |
| β | 87.916 ± 0.002° |
| γ | 88.347 ± 0.002° |
| Cell volume | 966.69 ± 0.05 Å3 |
| Cell temperature | 170.01 ± 0.1 K |
| Ambient diffraction temperature | 170.01 ± 0.1 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 | 0.0318 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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 |
|---|---|---|---|
| 299347 (current) | 2025-04-22 | cif/8: Fixing Z values and formulae |
8105696.cif |
| 277380 | 2022-08-24 | cif/ Adding structures of 8105696 via cif-deposit CGI script. |
8105696.cif |
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Users of the data should acknowledge the original authors of the
structural data.