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Information card for entry 1544529
Preview
| Coordinates | 1544529.cif |
|---|---|
| Structure factors | 1544529.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 O4 S3 |
|---|---|
| Calculated formula | C18 H18 O4 S3 |
| SMILES | S(Sc1ccccc1C(=O)OCC)Sc1ccccc1C(=O)OCC |
| Title of publication | Diethyl 2,2'-(trisulfane-1,3-diyl)dibenzoate |
| Authors of publication | Boukebbous, Khaled; Laifa, El Adoui; De Mallmann, Aimery; Taoufik, Mostafa |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 11 |
| Pages of publication | x161708 |
| a | 15.071 ± 0.003 Å |
| b | 4.4304 ± 0.0011 Å |
| c | 27.422 ± 0.009 Å |
| α | 90° |
| β | 106.59 ± 0.03° |
| γ | 90° |
| Cell volume | 1754.8 ± 0.8 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| 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 | 0.1043 |
| Residual factor for significantly intense reflections | 0.0792 |
| Weighted residual factors for all reflections | 0.1664 |
| Weighted residual factors for significantly intense reflections | 0.1556 |
| Weighted residual factors for all reflections included in the refinement | 0.1664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9946 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544529.cif 1544529.hkl |
| 188342 | 2016-11-09 | cif/ hkl/ Adding structures of 1544529 via cif-deposit CGI script. |
1544529.cif 1544529.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.