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Information card for entry 1569472
Preview
| Coordinates | 1569472.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H15 Cl2 I N4 |
|---|---|
| Calculated formula | C20 H15 Cl2 I N4 |
| SMILES | c1(c(c2ccccc2)nnc(c2cccc[nH+]2)n1)c1ccccc1.Cl[I-]Cl |
| Title of publication | 2-(5,6-Diphenyl-1,2,4-Triazin-3-yl)pyridinium Dichloroiodate (I) |
| Authors of publication | Aragoni, M. Carla; Lippolis, Vito; Mancini, Annalisa; Pintus, Anna; Podda, Enrico; Orton, James B.; Coles, Simon J.; Arca, Massimiliano |
| Journal of publication | Molbank |
| Year of publication | 2023 |
| Journal volume | 2023 |
| Journal issue | 2 |
| Pages of publication | M1662 |
| a | 17.7427 ± 0.0013 Å |
| b | 7.4326 ± 0.0005 Å |
| c | 15.5351 ± 0.0012 Å |
| α | 90° |
| β | 100.659 ± 0.007° |
| γ | 90° |
| Cell volume | 2013.3 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0335 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0604 |
| Weighted residual factors for all reflections included in the refinement | 0.0634 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285031 (current) | 2023-07-06 | cif/ Adding structures of 1569472 via cif-deposit CGI script. |
1569472.cif |
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Users of the data should acknowledge the original authors of the
structural data.