Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8105873
Preview
| Coordinates | 8105873.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H23 I N2 |
|---|---|
| Calculated formula | C13 H23 I N2 |
| SMILES | [I-].[n+]1(ncccc1)CCCCCCCCC |
| Title of publication | Crystal structure of 1-nonylpyridazin-1-ium iodide, C13H23N2I |
| Authors of publication | Said, Musa A.; Hughes, David L.; Almutairi, Saud M.; Aouad, Mohamed Reda; Messali, Mouslim |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 5 |
| Pages of publication | 857 - 859 |
| a | 5.6693 ± 0.0003 Å |
| b | 8.9457 ± 0.0004 Å |
| c | 16.2919 ± 0.0007 Å |
| α | 83.341 ± 0.004° |
| β | 89.534 ± 0.004° |
| γ | 82.491 ± 0.004° |
| Cell volume | 813.63 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0597 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.0823 |
| Weighted residual factors for all reflections included in the refinement | 0.0873 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278183 (current) | 2022-09-26 | cif/ Adding structures of 8105873 via cif-deposit CGI script. |
8105873.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.