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Information card for entry 2231656
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| Coordinates | 2231656.cif |
|---|---|
| Structure factors | 2231656.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | triflusulfuron-methyl–triazine amine (1/1) |
|---|---|
| Chemical name | methyl 2-{[4-dimethylamino-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2- yl]carbamoylsulfamoyl}-3-methylbenzoate– 2-amino-4-dimethylamino-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine (1/1) |
| Formula | C24 H29 F6 N11 O7 S |
| Calculated formula | C24 H29 F6 N11 O7 S |
| SMILES | Nc1nc(OCC(F)(F)F)nc(n1)N(C)C.COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C |
| Title of publication | A 1:1 co-crystal of the herbicide triflusulfuron-methyl and its degradation product triazine amine |
| Authors of publication | Mereiter, Kurt |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2321 - o2322 |
| a | 9.0388 ± 0.0018 Å |
| b | 12.12 ± 0.002 Å |
| c | 27.82 ± 0.005 Å |
| α | 90° |
| β | 91.883 ± 0.003° |
| γ | 90° |
| Cell volume | 3046 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0979 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1349 |
| Weighted residual factors for all reflections included in the refinement | 0.1523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231656.cif 2231656.hkl |
| 181238 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/16. |
2231656.cif 2231656.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231656.cif 2231656.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231656.cif 2231656.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231656.cif 2231656.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231656.cif 2231656.hkl |
| 27787 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231656 via cif-deposit CGI script. |
2231656.cif |
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Users of the data should acknowledge the original authors of the
structural data.