Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022700
Preview
| Coordinates | 2022700.cif |
|---|---|
| Structure factors | 2022700.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Amino-3,4-dihydro-2<i>H</i>-pyrrol-2-iminium chloride; 2-imino-3,4-dihydro-2<i>H</i>-pyrrol-5-amine monohydrate |
|---|---|
| Formula | C8 H17 Cl N6 O |
| Calculated formula | C8 H17 Cl N6 O |
| Title of publication | Clarifying the structures of imidines: using crystallographic characterization to identify tautomers and localized systems of π-bonding. |
| Authors of publication | Aristov, Michael M.; Geng, Han; Harris, James W.; Berry, John F. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 4 |
| Pages of publication | 133 - 141 |
| a | 19.294 ± 0.003 Å |
| b | 9.4173 ± 0.0008 Å |
| c | 13.743 ± 0.0012 Å |
| α | 90° |
| β | 108.57 ± 0.005° |
| γ | 90° |
| Cell volume | 2367.1 ± 0.5 Å3 |
| Cell temperature | 99.99 K |
| Ambient diffraction temperature | 99.99 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0551 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283572 (current) | 2023-05-06 | cif/ Updating files of 2022700, 2022701, 2022702, 2022703, 2022704 Original log message: Adding full bibliography for 2022700--2022704.cif. |
2022700.cif 2022700.hkl |
| 281907 | 2023-03-16 | cif/ hkl/ Adding structures of 2022700, 2022701, 2022702, 2022703, 2022704 via cif-deposit CGI script. |
2022700.cif 2022700.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.