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Information card for entry 2239369
Preview
Coordinates | 2239369.cif |
---|---|
Structure factors | 2239369.hkl |
Original IUCr paper | HTML |
Chemical name | 4-[(5-Chloro-2-hydroxybenzylidene)amino]-3-ethyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
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Formula | C11 H11 Cl N4 O S |
Calculated formula | C11 H11 Cl N4 O S |
SMILES | Clc1ccc(O)c(/C=N/N2C(=S)NN=C2CC)c1 |
Title of publication | 4-[(5-Chloro-2-hydroxybenzylidene)amino]-3-ethyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione |
Authors of publication | Yuan, Cai-Xia; Yao, Xu-Mei; Zhu, Miao-Li; Zhu, Hong-Mei |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 5 |
Pages of publication | o574 - o575 |
a | 6.297 ± 0.003 Å |
b | 16.418 ± 0.008 Å |
c | 12.29 ± 0.006 Å |
α | 90° |
β | 90.997 ± 0.007° |
γ | 90° |
Cell volume | 1270.4 ± 1.1 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0544 |
Residual factor for significantly intense reflections | 0.0368 |
Weighted residual factors for significantly intense reflections | 0.0764 |
Weighted residual factors for all reflections included in the refinement | 0.0841 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181893 (current) | 2016-04-06 | 2239369.cif 2239369.hkl | |
176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2239369.cif |
110443 | 2014-04-19 | cif/ hkl/ Adding structures of 2239369 via cif-deposit CGI script. |
2239369.cif |
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Users of the data should acknowledge the original authors of the
structural data.