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Information card for entry 4504156
Preview
| Coordinates | 4504156.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C9 H11 N O S2 |
|---|---|
| Calculated formula | C9 H11 N O S2 |
| SMILES | S1C(=S)NC(=O)C1=C1CCCCC1 |
| 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 | 19.299 ± 0.002 Å |
| b | 5.2501 ± 0.0006 Å |
| c | 19.85 ± 0.002 Å |
| α | 90° |
| β | 92.381 ± 0.002° |
| γ | 90° |
| Cell volume | 2009.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0763 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| 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. |
4504156.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. |
4504156.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. |
4504156.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504156.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. |
4504156.cif |
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Users of the data should acknowledge the original authors of the
structural data.