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Information card for entry 2243240
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| Coordinates | 2243240.cif |
|---|---|
| Structure factors | 2243240.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,2,4-Triazolium hydrogen oxalate |
|---|---|
| Formula | C4 H5 N3 O4 |
| Calculated formula | C4 H5 N3 O4 |
| SMILES | OC(=O)C(=O)[O-].[nH]1c[nH+]nc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate |
| Authors of publication | Ponjan, Nutcha; Aroonchat, Purita; Chainok, Kittipong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 2 |
| Pages of publication | 137 - 140 |
| a | 5.592 ± 0.001 Å |
| b | 7.2162 ± 0.0012 Å |
| c | 8.4021 ± 0.0013 Å |
| α | 109.148 ± 0.006° |
| β | 93.889 ± 0.007° |
| γ | 103.282 ± 0.006° |
| Cell volume | 307.92 ± 0.09 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.1018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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 |
|---|---|---|---|
| 246735 (current) | 2020-01-11 | cif/ hkl/ Adding structures of 2243240 via cif-deposit CGI script. |
2243240.cif 2243240.hkl |
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