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Information card for entry 8102306
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| Coordinates | 8102306.cif |
|---|---|
| External links | ChemSpider |
| Formula | C10 H12 N4 O S |
|---|---|
| Calculated formula | C10 H12 N4 O S |
| SMILES | S=C1N(N)C(=NN1)c1ccc(OCC)cc1 |
| Title of publication | Crystal structure of 4-amino-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5(4H)-thione, C10H12N4OS |
| Authors of publication | Qi-Chun Ding; Yu-Lin Huang; Miao-Chang Liu; Li-Xue Zhang; Chang-Feng Zhou; Xiao-Qing Cai |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2008 |
| Journal volume | 223 |
| Journal issue | 3 |
| Pages of publication | 289 |
| a | 11.7903 ± 0.001 Å |
| b | 29.269 ± 0.003 Å |
| c | 6.7927 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2344.1 ± 0.4 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0552 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.193 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102306.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. |
8102306.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. |
8102306.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102306.cif |
| 13045 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102306 via cif-deposit CGI script. |
8102306.cif |
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Users of the data should acknowledge the original authors of the
structural data.