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Information card for entry 2311581
Preview
| Coordinates | 2311581.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium 4-methylbenzenesulfonate |
|---|---|
| Formula | C16 H17 N5 O3 S |
| Calculated formula | C16 H17 N5 O3 S |
| SMILES | S(=O)(=O)([O-])c1ccc(C)cc1.n1c(N)nc(N)[nH+]c1c1ccccc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 2,4-di-amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl-benzene-sulfonate. |
| Authors of publication | Sangeetha, Ramalingam; Balasubramani, Kasthuri; Thanigaimani, Kaliyaperumal; Jose Kavitha, Savaridasson |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | Pt 8 |
| Pages of publication | 1159 - 1162 |
| a | 11.006 ± 0.0006 Å |
| b | 20.7269 ± 0.0011 Å |
| c | 7.6213 ± 0.0004 Å |
| α | 90° |
| β | 97.468 ± 0.002° |
| γ | 90° |
| Cell volume | 1723.83 ± 0.16 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0661 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.136 |
| Weighted residual factors for all reflections included in the refinement | 0.151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311581.cif |
| 246000 | 2019-12-25 | cif/ Adding structures of 2311581 via cif-deposit CGI script. |
2311581.cif |
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Users of the data should acknowledge the original authors of the
structural data.