Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8104970
Preview
| Coordinates | 8104970.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H17 F6 N4 O P S2 |
|---|---|
| Calculated formula | C10 H17.01 F6 N4 O P S2 |
| Title of publication | Crystal structure of 2-(3-((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 | 93 - 95 |
| a | 8.7848 ± 0.0009 Å |
| b | 9.8894 ± 0.0011 Å |
| c | 18.802 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1633.5 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for significantly intense reflections | 1.62 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.59 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274164 (current) | 2022-03-31 | cif/ Adding structures of 8104970 via cif-deposit CGI script. |
8104970.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.