Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1559529
Preview
| Coordinates | 1559529.cif |
|---|---|
| Structure factors | 1559529.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[(Naphthalen-2-yl)methyl]isothiouronium bromide |
|---|---|
| Formula | C12 H13 Br N2 S |
| Calculated formula | C12 H13 Br N2 S |
| SMILES | [Br-].S(Cc1cc2ccccc2cc1)C(=[NH2+])N |
| Title of publication | Crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide |
| Authors of publication | Eigner, Václav |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 11 |
| Pages of publication | x201511 |
| a | 16.2976 ± 0.0008 Å |
| b | 6.1294 ± 0.0002 Å |
| c | 12.2221 ± 0.0006 Å |
| α | 90° |
| β | 99.07 ± 0.004° |
| γ | 90° |
| Cell volume | 1205.65 ± 0.09 Å3 |
| Cell temperature | 119.98 ± 0.1 K |
| Ambient diffraction temperature | 119.98 K |
| Number of distinct elements | 5 |
| 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 | 0.0424 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0757 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for significantly intense reflections | 1.26 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.18 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259164 (current) | 2020-11-18 | cif/ hkl/ Adding structures of 1559529 via cif-deposit CGI script. |
1559529.cif 1559529.hkl |
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.