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Information card for entry 2229003
Preview
| Coordinates | 2229003.cif |
|---|---|
| Structure factors | 2229003.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2-Benzoyl-1-phenylethyl)-4-[(2-hydroxy-1-naphthyl)methylideneamino]-3- methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
|---|---|
| Formula | C29 H24 N4 O2 S |
| Calculated formula | C29 H24 N4 O2 S |
| SMILES | S=C1N(/N=C/c2c3ccccc3ccc2O)C(=NN1C(c1ccccc1)CC(=O)c1ccccc1)C |
| Title of publication | 1-(2-Benzoyl-1-phenylethyl)-4-[(2-hydroxy-1-naphthyl)methylideneamino]-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
| Authors of publication | Wang, Wei; Gao, Yan; Xiao, Zuo-bing; Yao, Hong-guo; Zhang, Jing-jing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o269 |
| a | 7.8192 ± 0.0016 Å |
| b | 20.248 ± 0.004 Å |
| c | 15.36 ± 0.003 Å |
| α | 90° |
| β | 94.69 ± 0.03° |
| γ | 90° |
| Cell volume | 2423.7 ± 0.8 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 | 0.0732 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1217 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181211 (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 2/22/90. |
2229003.cif 2229003.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. |
2229003.cif 2229003.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229003.cif 2229003.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. | 2229003.cif 2229003.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229003.cif 2229003.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229003.cif 2229003.hkl |
| 12021 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2229003 via cif-deposit CGI script. |
2229003.cif |
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Users of the data should acknowledge the original authors of the
structural data.