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Information card for entry 2229946
Preview
| Coordinates | 2229946.cif |
|---|---|
| Structure factors | 2229946.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-(4-Chlorobenzylidene)-3-[(4-chlorophenoxy)methyl]-6-(4-nitrothiophen-2-yl)- 7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine |
|---|---|
| Formula | C22 H13 Cl2 N5 O3 S2 |
| Calculated formula | C22 H13 Cl2 N5 O3 S2 |
| SMILES | s1c2nnc(n2nc(/c1=C/c1ccc(Cl)cc1)c1scc(N(=O)=O)c1)COc1ccc(Cl)cc1 |
| Title of publication | 7-(4-Chlorobenzylidene)-3-[(4-chlorophenoxy)methyl]-6-(4-nitrothiophen-2-yl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine |
| Authors of publication | Fun, Hoong-Kun; Asik, Safra Izuani Jama; Razak, Ibrahim Abdul; Nithinchandra; Kalluraya, Balakrishna |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1266 - o1267 |
| a | 8.5021 ± 0.0002 Å |
| b | 10.0379 ± 0.0002 Å |
| c | 14.3623 ± 0.0003 Å |
| α | 94.434 ± 0.001° |
| β | 97.981 ± 0.001° |
| γ | 109.242 ± 0.001° |
| Cell volume | 1136.07 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0582 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| 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 | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181220 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/99. |
2229946.cif 2229946.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229946.cif 2229946.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229946.cif 2229946.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. | 2229946.cif 2229946.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229946.cif 2229946.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229946.cif 2229946.hkl |
| 20002 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229946 via cif-deposit CGI script. |
2229946.cif |
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Users of the data should acknowledge the original authors of the
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