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Information card for entry 8107293
Preview
| Coordinates | 8107293.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H19 Br2 N5 S2 |
|---|---|
| Calculated formula | C13 H19 Br2 N5 S2 |
| SMILES | [Br-].[Br-].S(Cc1nc(ccc1)CSC1=[NH+]CCN1)C1=[NH+]CCN1 |
| Title of publication | The crystal structure of 2,2′-((pyridine-2,6-diylbis(methylene))bis(sulfanediyl))-bis(4,5-dihydro-1H-imidazol-3-ium) bromide, C13H19Br2N5S2 |
| Authors of publication | Eigner, Václav |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 6 |
| Pages of publication | 1061 - 1063 |
| a | 5.2259 ± 0.0001 Å |
| b | 9.996 ± 0.0002 Å |
| c | 17.0076 ± 0.0003 Å |
| α | 102.134 ± 0.0015° |
| β | 92.916 ± 0.0016° |
| γ | 90.755 ± 0.0013° |
| Cell volume | 867.21 ± 0.03 Å3 |
| Cell temperature | 94.98 ± 0.14 K |
| Ambient diffraction temperature | 95 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 | 0.0214 |
| Residual factor for significantly intense reflections | 0.0205 |
| Weighted residual factors for significantly intense reflections | 0.0726 |
| Weighted residual factors for all reflections included in the refinement | 0.0737 |
| Goodness-of-fit parameter for significantly intense reflections | 1.6137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.6139 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284149 (current) | 2023-06-02 | cif/ Adding structures of 8107293 via cif-deposit CGI script. |
8107293.cif |
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Users of the data should acknowledge the original authors of the
structural data.