Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7058824
Preview
| Coordinates | 7058824.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | sodium 5,6-dicyano-1,2,5-selenadiazolo[3,4-b]pyrazinidile, complex with 18-crown-6 and thf |
|---|---|
| Formula | C22 H32 N6 Na O7 Se |
| Calculated formula | C22 H32 N6 Na O7 Se |
| SMILES | c12c([n-][se]n1)nc(C#N)c(n2)C#N.[Na]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.C1CCOC1 |
| Title of publication | Design, synthesis and isolation of a new 1,2,5-selenadiazolidyl and structural and magnetic characterization of its alkali-metal salts |
| Authors of publication | Semenov, Nikolay A.; Radiush, Ekaterina A.; Chulanova, Elena A.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Kadilenko, Evgeny M.; Bagryanskaya, Irina Yu.; Irtegova, Irina G.; Bogomyakov, Artem S.; Shundrin, Leonid A.; Gritsan, Nina P.; Zibarev, Andrey V. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2019 |
| Journal volume | 43 |
| Journal issue | 41 |
| Pages of publication | 16331 |
| a | 8.7796 ± 0.0007 Å |
| b | 14.7106 ± 0.001 Å |
| c | 22.4551 ± 0.0019 Å |
| α | 90° |
| β | 90.426 ± 0.003° |
| γ | 90° |
| Cell volume | 2900.1 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0681 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 224730 (current) | 2019-11-08 | cif/ Updating files of 7058822, 7058823, 7058824, 7058825 Original log message: Adding full bibliography for 7058822--7058825.cif. |
7058824.cif |
| 218243 | 2019-09-13 | cif/ Adding structures of 7058822, 7058823, 7058824, 7058825 via cif-deposit CGI script. |
7058824.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.