Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2023079
Preview
| Coordinates | 2023079.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 2-Cyano-2-isonitrosoacetamide–3,4-dimethylpyrazole (1/1) |
|---|---|
| Chemical name | 2-Cyano-2-isonitrosoacetamide–3,4-dimethylpyrazole (1/1) |
| Formula | C8 H11 N5 O2 |
| Calculated formula | C8 H11 N5 O2 |
| Title of publication | 2-Cyano-2-isonitrosoacetamide–3,4-dimethylpyrazole (1/1): a co-crystal of two molecules with agrochemical activities |
| Authors of publication | Domasevitch, Kostiantyn V.; Senchyk, Ganna A.; Ponomarova, Vira V.; Lysenko, Andrey B.; Krautscheid, Harald |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 5 |
| a | 10.7082 ± 0.0008 Å |
| b | 7.027 ± 0.0006 Å |
| c | 13.882 ± 0.001 Å |
| α | 90° |
| β | 91.679 ± 0.01° |
| γ | 90° |
| Cell volume | 1044.12 ± 0.14 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0726 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291080 (current) | 2024-04-05 | cif/ Adding structures of 2023079 via cif-deposit CGI script. |
2023079.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.