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Information card for entry 2243700
Preview
| Coordinates | 2243700.cif |
|---|---|
| Structure factors | 2243700.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Amino-1<i>H</i>-pyrazol-2-ium 3,5-dinitrobenzoate monohydrate |
|---|---|
| Formula | C10 H11 N5 O7 |
| Calculated formula | C10 H11 N5 O7 |
| SMILES | [nH]1[nH+]c(cc1)N.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)[O-].O |
| Title of publication | Two 3-amino-1<i>H</i>-pyrazol-2-ium salts containing organic anions, and an orthorhombic polymorph of 3-amino-1<i>H</i>-pyrazol-2-ium nitrate |
| Authors of publication | Archana, Sreeramapura D.; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 34 - 41 |
| a | 6.6864 ± 0.0007 Å |
| b | 8.1857 ± 0.0009 Å |
| c | 12.649 ± 0.001 Å |
| α | 79.424 ± 0.009° |
| β | 85.583 ± 0.009° |
| γ | 75.586 ± 0.009° |
| Cell volume | 658.78 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0627 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259830 (current) | 2020-12-12 | cif/ hkl/ Adding structures of 2243700, 2243701, 2243702 via cif-deposit CGI script. |
2243700.cif 2243700.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.