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Information card for entry 8104919
Preview
| Coordinates | 8104919.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H15 Cl N4 O5 S2 |
|---|---|
| Calculated formula | C14 H15 Cl N4 O5 S2 |
| Title of publication | The crystal structure of 4-hydroxy-2,5-bis(1-methyl-1H-imidazol-3-ium-2-ylthio)-3,6-dioxocyclohexa-1,4-dienolate chloride monohydrate, C14H15N4O5S2Cl |
| Authors of publication | Miao, Ming-zhi; Li, Ji |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 1 |
| Pages of publication | 189 - 191 |
| a | 16.1956 ± 0.0011 Å |
| b | 11.7856 ± 0.0008 Å |
| c | 18.7814 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3584.9 ± 0.4 Å3 |
| Cell temperature | 292 ± 1 K |
| Ambient diffraction temperature | 292 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0558 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274073 (current) | 2022-03-29 | cif/ Adding structures of 8104919 via cif-deposit CGI script. |
8104919.cif |
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Users of the data should acknowledge the original authors of the
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