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Information card for entry 1569935
Preview
| Coordinates | 1569935.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 4-Amino-3,5-dichloropyridinium 3-hydroxypicolinate monohydrate |
|---|---|
| Chemical name | 4-Amino-3,5-dichloropyridinium 3-hydroxypyridine-2-carboxylate monohydrate |
| Formula | C11 H11 Cl2 N3 O4 |
| Calculated formula | C11 H11 Cl2 N3 O4 |
| SMILES | Clc1c(N)c(Cl)c[nH+]c1.O=C([O-])c1ncccc1O.O |
| Title of publication | 4-Amino-3,5-dichloropyridinium 3-hydroxypicolinate monohydrate |
| Authors of publication | Ashokan, Agalya; Nehru, Jayasudha; Chakkarapani, Nandhini; Khamrang, Themmila; Kavitha, Savaridasan Jose; Rajakannan, Venkatachalam; Hemamalini, Madhukar |
| Journal of publication | IUCrData |
| Year of publication | 2023 |
| Journal volume | 8 |
| Journal issue | 9 |
| Pages of publication | x230821 |
| a | 8.4267 ± 0.0019 Å |
| b | 14.084 ± 0.003 Å |
| c | 10.9 ± 0.002 Å |
| α | 90° |
| β | 91.953 ± 0.008° |
| γ | 90° |
| Cell volume | 1292.9 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300370 (current) | 2025-07-05 | Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
1569935.cif |
| 286489 | 2023-09-23 | cif/ Adding structures of 1569935 via cif-deposit CGI script. |
1569935.cif |
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Users of the data should acknowledge the original authors of the
structural data.