Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7044138
Preview
| Coordinates | 7044138.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H8 N6 Na2 O6 |
|---|---|
| Calculated formula | C6 H8 N6 Na2 O6 |
| SMILES | c1(c2c(nnn2)c([O-])c2c1nnn2)[O-].[Na+].O.O.O.O.[Na+] |
| Title of publication | Bistriazole-p-benzoquinone and its alkali salts: electrochemical behaviour in aqueous alkaline solutions |
| Authors of publication | Bunzen, Hana; Lamp, Anton; Grzywa, Maciej; Barkschat, Christa; Volkmer, Dirk |
| Journal of publication | Dalton Trans. |
| Year of publication | 2017 |
| a | 10.4329 ± 0.0007 Å |
| b | 15.5499 ± 0.001 Å |
| c | 6.8575 ± 0.0004 Å |
| α | 90° |
| β | 100.221 ± 0.002° |
| γ | 90° |
| Cell volume | 1094.84 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0502 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0787 |
| Weighted residual factors for all reflections included in the refinement | 0.0841 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200361 (current) | 2017-09-08 | cif/ Adding structures of 7044137, 7044138, 7044139 via cif-deposit CGI script. |
7044138.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.