Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312477
Preview
| Coordinates | 2312477.cif |
|---|---|
| Structure factors | 2312477.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,3',5,5'-Tetranitro-4,4'-bipyrazole pentahydrate |
|---|---|
| Formula | C6 H12 N8 O13 |
| Calculated formula | C6 H12 N8 O13 |
| Title of publication | Two metastable high hydrates of energetic material 3,3',5,5'-tetranitro-4,4'-bipyrazole. |
| Authors of publication | Domasevitch, Kostiantyn V.; Krautscheid, Harald |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 5 |
| a | 11.2164 ± 0.0005 Å |
| b | 20.8114 ± 0.0006 Å |
| c | 6.6646 ± 0.0003 Å |
| α | 90° |
| β | 90.435 ± 0.004° |
| γ | 90° |
| Cell volume | 1555.67 ± 0.11 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 | 0.0566 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.1276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291377 (current) | 2024-04-27 | cif/ hkl/ Adding structures of 2312476, 2312477 via cif-deposit CGI script. |
2312477.cif 2312477.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.