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Information card for entry 4504154
Preview
| Coordinates | 4504154.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C11 H9 N O2 S2 |
|---|---|
| Calculated formula | C11 H9 N O2 S2 |
| SMILES | S1C(C(=O)NC1=S)=Cc1ccc(OC)cc1 |
| Title of publication | The Influence of 5-Substituents on the Supramolecular Structures of Rhodanine Derivatives |
| Authors of publication | Barreiro, Elena; Casas, José S.; Couce, María D.; Sánchez, Agustín; Sordo, José; Varela, José M.; Vázquez-López, Ezequiel M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 10 |
| Pages of publication | 1964 |
| a | 5.1827 ± 0.0007 Å |
| b | 10.5154 ± 0.0016 Å |
| c | 20.731 ± 0.003 Å |
| α | 90° |
| β | 92.494 ± 0.003° |
| γ | 90° |
| Cell volume | 1128.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1236 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.816 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504154.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4504154.cif |
| 179576 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/41. |
4504154.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504154.cif |
| 44935 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504150, 4504151, 4504152, 4504153, 4504154, 4504155, 4504156, 4504157 via cif-deposit CGI script. |
4504154.cif |
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Users of the data should acknowledge the original authors of the
structural data.