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Information card for entry 2108917
Preview
| Coordinates | 2108917.cif |
|---|---|
| Structure factors | 2108917.hkl |
| Original paper (by DOI) | HTML |
| Formula | C4 H7 N5 O3 |
|---|---|
| Calculated formula | C4 H7 N5 O3 |
| SMILES | c1ccn(C(=[NH2+])N)n1.N(=O)(=O)[O-] |
| Title of publication | Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate |
| Authors of publication | Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 6 |
| Pages of publication | 996 - 1002 |
| a | 5.099 ± 0.004 Å |
| b | 10.193 ± 0.019 Å |
| c | 13.666 ± 0.007 Å |
| α | 90° |
| β | 98.65 ± 0.06° |
| γ | 90° |
| Cell volume | 702.2 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1512 |
| Residual factor for significantly intense reflections | 0.0661 |
| Weighted residual factors for significantly intense reflections | 0.1645 |
| Weighted residual factors for all reflections included in the refinement | 0.2292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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 |
|---|---|---|---|
| 271667 (current) | 2022-01-01 | cif/ hkl/ Adding structures of 2108908, 2108909, 2108910, 2108911, 2108912, 2108913, 2108914, 2108915, 2108916, 2108917, 2108918, 2108919, 2108920, 2108921, 2108922, 2108923, 2108924 via cif-deposit CGI script. |
2108917.cif 2108917.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.