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Information card for entry 7245652
Preview
| Coordinates | 7245652.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4-carboxypyridinium hydrogen squarate |
|---|---|
| Chemical name | isonicotinium hydrogen squarate |
| Formula | C10 H7 N O6 |
| Calculated formula | C10 H7 N O6 |
| SMILES | OC1=C([O-])C(=O)C1=O.O=C(O)c1cc[nH+]cc1 |
| Title of publication | Synthesis and structural characteristic of pyridine carboxylic acids adducts with squaric acid |
| Authors of publication | Gołdyn, Mateusz; Skowronek, Julia; Komasa, Anna; Bartoszak-Adamska, Elżbieta; Lewandowska, Aneta; Dega-Szafran, Zofia; Cofta, Grzegorz |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 6.5246 ± 0.0002 Å |
| b | 11.8093 ± 0.0006 Å |
| c | 12.8138 ± 0.0005 Å |
| α | 82.366 ± 0.004° |
| β | 77.224 ± 0.003° |
| γ | 78.515 ± 0.004° |
| Cell volume | 939.51 ± 0.07 Å3 |
| Cell temperature | 134.6 ± 0.2 K |
| Ambient diffraction temperature | 134.6 ± 0.2 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278532 (current) | 2022-10-12 | cif/ Adding structures of 7245651, 7245652, 7245653 via cif-deposit CGI script. |
7245652.cif |
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Users of the data should acknowledge the original authors of the
structural data.