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Information card for entry 7201161
Preview
| Coordinates | 7201161.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | thiophanate-methyl, cyclohexanone |
|---|---|
| Formula | C30 H38 N8 O9 S4 |
| Calculated formula | C30 H38 N8 O9 S4 |
| SMILES | S=C(NC(=O)OC)Nc1ccccc1NC(=S)NC(=O)OC.S=C(NC(=O)OC)Nc1ccccc1NC(=S)NC(=O)OC.O=C1CCCCC1 |
| 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 | 11.277 ± 0.003 Å |
| b | 17.368 ± 0.004 Å |
| c | 19.902 ± 0.005 Å |
| α | 92.21 ± 0.012° |
| β | 103.76 ± 0.011° |
| γ | 100.772 ± 0.01° |
| Cell volume | 3705.3 ± 1.6 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0655 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7201161.cif |
| 202017 | 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. |
7201161.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. |
7201161.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201161.cif |
| 57125 | 2012-05-16 | smi/7 Adding SMILES of purely organic compounds in subdir 7 |
7201161.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201161.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7201161.cif |
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Users of the data should acknowledge the original authors of the
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