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Information card for entry 2108704
Preview
| Coordinates | 2108704.cif |
|---|---|
| Structure factors | 2108704.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 | 8.089 ± 0.007 Å |
| b | 18.4614 ± 0.0016 Å |
| c | 9.074 ± 0.009 Å |
| α | 90° |
| β | 96.08 ± 0.11° |
| γ | 90° |
| Cell volume | 1347.4 ± 1.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Cell measurement pressure | 150000 kPa |
| Ambient diffracton pressure | 150000 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 | 0.112 |
| Residual factor for significantly intense reflections | 0.0725 |
| Weighted residual factors for significantly intense reflections | 0.1984 |
| Weighted residual factors for all reflections included in the refinement | 0.2339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| 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. |
2108704.cif 2108704.hkl |
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public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.