Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108703
Preview
| Coordinates | 2108703.cif |
|---|---|
| Structure factors | 2108703.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 6-azido-1,2,4-triazolo[4,3-b]pyridazine |
|---|---|
| Formula | C5 H3 N7 |
| Calculated formula | C5 H3 N7 |
| SMILES | n12nc(ccc1nnc2)N=N#N |
| Title of publication | Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds |
| Authors of publication | Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| a | 8.1016 ± 0.0019 Å |
| b | 18.473 ± 0.004 Å |
| c | 9.04 ± 0.02 Å |
| α | 90° |
| β | 95.91 ± 0.06° |
| γ | 90° |
| Cell volume | 1346 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 K |
| Cell measurement pressure | 140000 kPa |
| Ambient diffracton pressure | 140000 kPa |
| Number of distinct elements | 3 |
| 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 | 0.213 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.0608 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259226 (current) | 2020-11-24 | cif/ hkl/ Adding structures of 2108703, 2108704, 2108705, 2108706, 2108707, 2108708, 2108709, 2108710, 2108711, 2108712, 2108713, 2108714, 2108715, 2108716, 2108717, 2108718, 2108719, 2108720 via cif-deposit CGI script. |
2108703.cif 2108703.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.