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Information card for entry 4030376
Preview
| Coordinates | 4030376.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H15 Cl N2 O2 S3 |
|---|---|
| Calculated formula | C16 H15 Cl N2 O2 S3 |
| SMILES | ClC1SSC(=S)C=1N(CCN1C(=O)c2ccccc2C1=O)C(C)C |
| Title of publication | Structural Conformers of (1,3-Dithiol-2-ylidene)ethanethioamides: The Balance between Thioamide Rotation and Preservation of Classical Sulfur-Sulfur Hypervalent Bonds. |
| Authors of publication | Fuertes, Pedro; García-Valverde, María; Pascual, Ricardo; Rodríguez, Teresa; Rojo, Josefa; García-Calvo, José; Calvo, Patricia; Cuevas, José V; García-Herbosa, Gabriel; Torroba, Tomás |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 80 |
| Journal issue | 1 |
| Pages of publication | 30 |
| a | 7.9 ± 0.003 Å |
| b | 11.409 ± 0.004 Å |
| c | 11.512 ± 0.004 Å |
| α | 63.212 ± 0.005° |
| β | 86.744 ± 0.006° |
| γ | 79.229 ± 0.006° |
| Cell volume | 909.5 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030376.cif |
| 178482 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03. |
4030376.cif |
| 130715 | 2015-02-04 | cif/ Updating files of 4030376, 4030377 Original log message: Adding full bibliography for 4030376--4030377.cif. |
4030376.cif |
| 128961 | 2014-12-21 | cif/ Adding structures of 4030376 via cif-deposit CGI script. |
4030376.cif |
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