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Information card for entry 7201153
Preview
| Coordinates | 7201153.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | thiophanate-methyl |
|---|---|
| Formula | C12 H14 N4 O4 S2 |
| Calculated formula | C12 H14 N4 O4 S2 |
| SMILES | S=C(NC(=O)OC)Nc1ccccc1NC(=S)NC(=O)OC |
| Title of publication | Polymorphism and versatile solvate formation of thiophanate-methyl |
| Authors of publication | Nauha, Elisa; Saxell, Heidi; Nissinen, Maija; Kolehmainen, Erkki; Schäfer, Ansgar; Schlecker, Rainer |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 2536 |
| a | 10.7149 ± 0.0005 Å |
| b | 11.8405 ± 0.0005 Å |
| c | 15.6861 ± 0.0006 Å |
| α | 90° |
| β | 132.593 ± 0.002° |
| γ | 90° |
| Cell volume | 1465.07 ± 0.12 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0453 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.1199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.187 |
| 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. |
7201153.cif |
| 180342 | 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 7/20/11. |
7201153.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201153.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201153.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7201153.cif |
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