Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020463
Preview
| Coordinates | 2020463.cif |
|---|---|
| Structure factors | 2020463.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Amino-4-hydroxy-6-oxocyclohexa-2,4-dien-1-iminium chloride monohydrate |
|---|---|
| Formula | C6 H9 Cl N2 O3 |
| Calculated formula | C6 H9 Cl N2 O3 |
| SMILES | c1c(c(cc(c1=O)N)=[NH2+])O.[Cl-].O |
| Title of publication | A purple odyssey: synthesis and structure of 3-amino-4-hydroxy-6-oxocyclohexa-2,4-dien-1-iminium chloride monohydrate |
| Authors of publication | Plater, M. John; Harrison, William T. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 604 - 607 |
| a | 6.307 ± 0.0007 Å |
| b | 14.9614 ± 0.0018 Å |
| c | 8.9198 ± 0.0011 Å |
| α | 90° |
| β | 93.457 ± 0.001° |
| γ | 90° |
| Cell volume | 840.15 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.082 |
| Residual factor for significantly intense reflections | 0.0721 |
| Weighted residual factors for significantly intense reflections | 0.1546 |
| Weighted residual factors for all reflections included in the refinement | 0.1586 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.222 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183646 (current) | 2016-06-17 | cif/ Updating files of 2020463 Original log message: Adding full bibliography for 2020463.cif. |
2020463.cif 2020463.hkl |
| 181874 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020463.cif 2020463.hkl |
| 181825 | 2016-04-06 | cif/ hkl/ Adding structures of 2020463 via cif-deposit CGI script. |
2020463.cif 2020463.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.