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Information card for entry 4504152
Preview
| Coordinates | 4504152.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H11 Br2 N O3 S2 |
|---|---|
| Calculated formula | C13 H11 Br2 N O3 S2 |
| 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 | 9.1964 ± 0.0007 Å |
| b | 9.4261 ± 0.0008 Å |
| c | 9.7147 ± 0.0008 Å |
| α | 72.006 ± 0.002° |
| β | 81.908 ± 0.001° |
| γ | 86.912 ± 0.002° |
| Cell volume | 792.92 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0377 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| 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. |
4504152.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. |
4504152.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504152.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. |
4504152.cif |
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Users of the data should acknowledge the original authors of the
structural data.