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Information card for entry 8102353
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| Coordinates | 8102353.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Formula | C17 H16 N4 O S |
|---|---|
| Calculated formula | C17 H16 N4 O S |
| SMILES | S=C1NN=C(N1/N=C/c1ccccc1)c1c(cccc1)OCC |
| Title of publication | Crystal structure of (E)-4-(benzylideneamino)-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5(4H)-thione, C17H16N4OS |
| Authors of publication | Qi-Chun Ding; Yu-Lin Huang; Yun-Ti Sun; Jing Zhang; Li-Xue Zhang; Xiao-Dan Fu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 1 |
| Pages of publication | 101 |
| a | 7.9578 ± 0.0009 Å |
| b | 15.4656 ± 0.0018 Å |
| c | 13.9638 ± 0.0016 Å |
| α | 90° |
| β | 92.177 ± 0.002° |
| γ | 90° |
| Cell volume | 1717.3 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0937 |
| Residual factor for significantly intense reflections | 0.0733 |
| Weighted residual factors for significantly intense reflections | 0.1574 |
| Weighted residual factors for all reflections included in the refinement | 0.1679 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.176 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102353.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102353.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102353.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102353.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102353.cif |
| 13092 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102353 via cif-deposit CGI script. |
8102353.cif |
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Users of the data should acknowledge the original authors of the
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