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Information card for entry 8104973
Preview
| Coordinates | 8104973.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H17 F6 N4 O P S2 |
|---|---|
| Calculated formula | C10 H16.99 F6 N4 O P S2 |
| Title of publication | The crystal structure of 2-(4-((carbamimidoylthio)methyl)benzyl)isothiouronium hexafluorophosphate monohydrate, C10H17F6N4OPS2 |
| Authors of publication | Eigner, Václav; Holakovský, Roman |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 1 |
| Pages of publication | 105 - 107 |
| a | 13.0455 ± 0.0012 Å |
| b | 12.6114 ± 0.0012 Å |
| c | 10.7642 ± 0.001 Å |
| α | 90° |
| β | 99.546 ± 0.008° |
| γ | 90° |
| Cell volume | 1746.4 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| 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 | 0.0495 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for significantly intense reflections | 1.96 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.86 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274167 (current) | 2022-03-31 | cif/ Adding structures of 8104973 via cif-deposit CGI script. |
8104973.cif |
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Users of the data should acknowledge the original authors of the
structural data.