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Information card for entry 2239527
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| Coordinates | 2239527.cif |
|---|---|
| Structure factors | 2239527.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-[4-Bromo-2-(trifluoromethoxy)phenyl]-3-methyl-1<i>H</i>-1,2,4-triazole |
|---|---|
| Formula | C10 H7 Br F3 N3 O |
| Calculated formula | C10 H7 Br F3 N3 O |
| SMILES | Brc1ccc(c(c1)OC(F)(F)F)n1cnc(n1)C |
| Title of publication | 1-[4-Bromo-2-(trifluoromethoxy)phenyl]-3-methyl-1<i>H</i>-1,2,4-triazole |
| Authors of publication | Sandeep, C.; Padmashali, Basavaraj; Suchetan, P. A.; Kulkarni, Rashmi S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o654 |
| a | 5.2389 ± 0.0003 Å |
| b | 16.1548 ± 0.0008 Å |
| c | 14.0315 ± 0.0007 Å |
| α | 90° |
| β | 92.673 ± 0.003° |
| γ | 90° |
| Cell volume | 1186.24 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0668 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2239527.cif 2239527.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239527.cif 2239527.hkl |
| 181314 | 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 2/23/95. |
2239527.cif 2239527.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. |
2239527.cif 2239527.hkl |
| 113295 | 2014-05-10 | cif/ hkl/ Adding structures of 2239527 via cif-deposit CGI script. |
2239527.cif 2239527.hkl |
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Users of the data should acknowledge the original authors of the
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