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Information card for entry 2239692
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| Coordinates | 2239692.cif |
|---|---|
| Structure factors | 2239692.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Bromo-1-[1-(4-bromophenyl)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]ethanone |
|---|---|
| Formula | C11 H9 Br2 N3 O |
| Calculated formula | C11 H9 Br2 N3 O |
| SMILES | Brc1ccc(n2nnc(c2C)C(=O)CBr)cc1 |
| Title of publication | 2-Bromo-1-[1-(4-bromophenyl)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]ethanone |
| Authors of publication | Bunev, Alexander S.; Troshina, Marina A.; Ostapenko, Gennady I.; Pavlova, Andzhela P.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o818 |
| a | 3.9699 ± 0.001 Å |
| b | 19.437 ± 0.005 Å |
| c | 15.402 ± 0.004 Å |
| α | 90° |
| β | 90.908 ± 0.003° |
| γ | 90° |
| Cell volume | 1188.3 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0308 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0665 |
| Weighted residual factors for all reflections included in the refinement | 0.0673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239692.cif 2239692.hkl |
| 181315 | 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 2/23/96. |
2239692.cif 2239692.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. |
2239692.cif 2239692.hkl |
| 118129 | 2014-06-26 | cif/ hkl/ Adding structures of 2239692 via cif-deposit CGI script. |
2239692.cif 2239692.hkl |
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