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Information card for entry 7116371
Preview
| Coordinates | 7116371.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-methyl-2-(1-phenyl-4H-1,2,4-triazol-1-ium-4-yl)phenolate hydrate |
|---|---|
| Formula | C15 H15 N3 O2 |
| Calculated formula | C15 H15 N3 O2 |
| SMILES | n1(nc[n+](c1)c1cc(ccc1[O-])C)c1ccccc1.O |
| Title of publication | Mesomericbetaine - N-heterocyclic carbene interconversions of 1,2,4-triazolium-phenolates. Sulfur, selenium, and borane adduct formation |
| Authors of publication | Ming Liu; Martin Nieger; Andreas Schmidt |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 477 |
| a | 19.9626 ± 0.0009 Å |
| b | 4.6037 ± 0.0002 Å |
| c | 15.3349 ± 0.0006 Å |
| α | 90° |
| β | 112.829 ± 0.005° |
| γ | 90° |
| Cell volume | 1298.91 ± 0.11 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.031 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0694 |
| Weighted residual factors for all reflections included in the refinement | 0.0704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116371.cif |
| 180277 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63. |
7116371.cif |
| 129619 | 2015-01-14 | cif/ Adding structures of 7116370, 7116371, 7116372, 7116373 via cif-deposit CGI script. |
7116371.cif |
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Users of the data should acknowledge the original authors of the
structural data.