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Information card for entry 2242600
Preview
| Coordinates | 2242600.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3,5-Dimethylpyrazolium 3,5-dinitrosalicylate |
|---|---|
| Formula | C12 H12 N4 O7 |
| Calculated formula | C12 H12 N4 O7 |
| SMILES | [nH]1[nH+]c(cc1C)C.C(=O)([O-])c1c(O)c(N(=O)=O)cc(N(=O)=O)c1 |
| Title of publication | A resonance-assisted intramolecular hydrogen bond in compounds containing 2-hydroxy-3,5-dinitrobenzoic acid and its various deprotonated forms: redetermination of several related structures |
| Authors of publication | Fábry, Jan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| Pages of publication | 1344 - 1357 |
| a | 8.1183 ± 0.0007 Å |
| b | 6.0636 ± 0.0005 Å |
| c | 14.1453 ± 0.0011 Å |
| α | 90° |
| β | 91.904 ± 0.001° |
| γ | 90° |
| Cell volume | 695.93 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0664 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Weighted residual factors for all reflections included in the refinement | 0.0883 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242600.cif |
| 210130 | 2018-08-25 | cif/ hkl/ Adding structures of 2242596, 2242597, 2242598, 2242599, 2242600, 2242601, 2242602, 2242603, 2242604, 2242605, 2242606, 2242607 via cif-deposit CGI script. |
2242600.cif |
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Users of the data should acknowledge the original authors of the
structural data.