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Information card for entry 2229952
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| Coordinates | 2229952.cif |
|---|---|
| Structure factors | 2229952.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-Methyl-6-trichloromethyl-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole |
|---|---|
| Formula | C5 H3 Cl3 N4 S |
| Calculated formula | C5 H3 Cl3 N4 S |
| SMILES | s1c2nnc(n2nc1C(Cl)(Cl)Cl)C |
| Title of publication | 3-Methyl-6-trichloromethyl-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole |
| Authors of publication | Jia, Wei-min; Wang, Zhi-jian; Jia, Xiao-yu; Zhang, Jing-jing; Wang, Wei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1093 |
| a | 5.8732 ± 0.0012 Å |
| b | 9.4164 ± 0.0019 Å |
| c | 16.75 ± 0.003 Å |
| α | 90° |
| β | 91.82 ± 0.03° |
| γ | 90° |
| Cell volume | 925.9 ± 0.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0349 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0827 |
| Weighted residual factors for all reflections included in the refinement | 0.1134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.238 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229952.cif 2229952.hkl |
| 181220 | 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. |
2229952.cif 2229952.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. |
2229952.cif 2229952.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229952.cif 2229952.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. | 2229952.cif 2229952.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229952.cif 2229952.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229952.cif 2229952.hkl |
| 20008 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229952 via cif-deposit CGI script. |
2229952.cif |
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Users of the data should acknowledge the original authors of the
structural data.