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Information card for entry 7206193
Preview
| Coordinates | 7206193.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | thiophanate-ethyl |
|---|---|
| Formula | C14 H18 N4 O4 S2 |
| Calculated formula | C14 H18 N4 O4 S2 |
| SMILES | S=C(NC(=O)OCC)Nc1ccccc1NC(=S)NC(=O)OCC |
| Title of publication | Comparison of the polymorphs and solvates of two analogous fungicides—a case study of the applicability of a supramolecular synthon approach in crystal engineering |
| Authors of publication | Nauha, Elisa; Ojala, Antti; Nissinen, Maija; Saxell, Heidi |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 15 |
| Pages of publication | 4956 |
| a | 7.9911 ± 0.0001 Å |
| b | 9.675 ± 0.0002 Å |
| c | 12.5109 ± 0.0003 Å |
| α | 69.055 ± 0.003° |
| β | 81.27 ± 0.003° |
| γ | 73.033 ± 0.003° |
| Cell volume | 862.81 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1235 |
| Weighted residual factors for all reflections included in the refinement | 0.1299 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7206193.cif |
| 180392 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/61. |
7206193.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206193.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206193.cif |
| 23572 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206193, 7206194, 7206195, 7206196, 7206197, 7206198, 7206199, 7206200, 7206201, 7206202 via cif-deposit CGI script. |
7206193.cif |
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Users of the data should acknowledge the original authors of the
structural data.