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Information card for entry 1551159
Preview
| Coordinates | 1551159.cif |
|---|---|
| Structure factors | 1551159.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | C24 H26 S2 |
|---|---|
| Chemical name | 1,3-Bis{[(2,6-dimethylphenyl)sulfanyl]methyl}benzene |
| Formula | C24 H26 S2 |
| Calculated formula | C24 H26 S2 |
| SMILES | S(Cc1cc(ccc1)CSc1c(cccc1C)C)c1c(cccc1C)C |
| Title of publication | 1,3-Bis{[(2,6-dimethylphenyl)sulfanyl]methyl}benzene |
| Authors of publication | Garita-Salazar, Bruno; Pineda, Leslie W. |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 5 |
| Pages of publication | x190677 |
| a | 8.4487 ± 0.0002 Å |
| b | 23.7284 ± 0.0005 Å |
| c | 10.4078 ± 0.0002 Å |
| α | 90° |
| β | 104.698 ± 0.001° |
| γ | 90° |
| Cell volume | 2018.22 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0741 |
| Weighted residual factors for all reflections included in the refinement | 0.0765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551159.cif 1551159.hkl |
| 215535 | 2019-05-25 | cif/ hkl/ Adding structures of 1551159 via cif-deposit CGI script. |
1551159.cif 1551159.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.