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Information card for entry 2240979
Preview
| Coordinates | 2240979.cif |
|---|---|
| Structure factors | 2240979.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | WR99210 |
|---|---|
| Chemical name | 4,6-Diamino-2,2-dimethyl-3-[3-(2,4,5-trichlorophenoxy)propoxy]-2,3-dihydro-1,3,5-triazin-1-ium chloride methanol monosolvate |
| Formula | C15 H23 Cl4 N5 O3 |
| Calculated formula | C15 H23 Cl4 N5 O3 |
| SMILES | Clc1c(OCCCON2C(=NC(=[NH+]C2(C)C)N)N)cc(Cl)c(Cl)c1.[Cl-].OC |
| Title of publication | Crystal structure of 4,6-diamino-2,2-dimethyl-3-[3-(2,4,5-trichlorophenoxy)propoxy]-2,3-dihydro-1,3,5-triazin-1-ium chloride methanol monosolvate |
| Authors of publication | Khongsuk, Pattarapol; Prabpai, Samran; Kongsaeree, Palangpon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o608 - o609 |
| a | 8.593 ± 0.0004 Å |
| b | 9.351 ± 0.0003 Å |
| c | 14.697 ± 0.0007 Å |
| α | 75.422 ± 0.003° |
| β | 78.226 ± 0.0019° |
| γ | 70.194 ± 0.003° |
| Cell volume | 1066.13 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0381 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240979.cif 2240979.hkl |
| 181909 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240979.cif 2240979.hkl |
| 153036 | 2015-08-07 | cif/ hkl/ Adding structures of 2240979 via cif-deposit CGI script. |
2240979.cif 2240979.hkl |
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