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Information card for entry 4504157
Preview
| Coordinates | 4504157.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10.5 H15 N O1.5 S2 |
|---|---|
| Calculated formula | C10.5 H15 N O1.5 S2 |
| SMILES | S1C(C(=O)NC1=S)=C1CCCCCC1.OC |
| 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 | 23.485 ± 0.003 Å |
| b | 26.55 ± 0.003 Å |
| c | 7.9344 ± 0.001 Å |
| α | 90° |
| β | 97.379 ± 0.003° |
| γ | 90° |
| Cell volume | 4906.3 ± 1 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 | 0.2642 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.776 |
| 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. |
4504157.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4504157.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504157.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. |
4504157.cif |
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Users of the data should acknowledge the original authors of the
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