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Information card for entry 2240824
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| Coordinates | 2240824.cif |
|---|---|
| Structure factors | 2240824.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Methyl-4-[(<i>E</i>)-(pyridin-3-ylmethylidene)amino]-4,5-dihydro-1,2,4-triazin-3(2<i>H</i>)-one |
|---|---|
| Formula | C10 H11 N5 O |
| Calculated formula | C10 H11 N5 O |
| SMILES | O=C1N(/N=C/c2cccnc2)CC(=NN1)C |
| Title of publication | Crystal structure of pymetrozine |
| Authors of publication | Jeon, Youngeun; Kim, Jineun; Kang, Gihaeng; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o461 - o462 |
| a | 8.0803 ± 0.0002 Å |
| b | 23.7497 ± 0.0006 Å |
| c | 10.7846 ± 0.0003 Å |
| α | 90° |
| β | 98.962 ± 0.001° |
| γ | 90° |
| Cell volume | 2044.35 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0567 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.0986 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| 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 |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240824.cif 2240824.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240824.cif 2240824.hkl |
| 139192 | 2015-06-14 | cif/ hkl/ Adding structures of 2240824 via cif-deposit CGI script. |
2240824.cif 2240824.hkl |
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Users of the data should acknowledge the original authors of the
structural data.