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Information card for entry 7244741
Preview
| Coordinates | 7244741.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-butyl-2,4-dichloro-1,5-bis(methylsulfinyl)benzene |
|---|---|
| Formula | C12 H16 Cl2 O2 S2 |
| Calculated formula | C12 H16 Cl2 O2 S2 |
| SMILES | S(=O)(c1cc(S(=O)C)c(Cl)c(c1Cl)CCCC)C |
| Title of publication | Synthesis and crystal structure of a sulphur-bridged molecular hoop consisting of 5,7,12,14-tetrathiapentacene |
| Authors of publication | Ueda, Masafumi; Mazaki, Yasuhiro |
| Journal of publication | RSC Advances |
| Year of publication | 2022 |
| Journal volume | 12 |
| Journal issue | 18 |
| Pages of publication | 10870 - 10874 |
| a | 9.1703 ± 0.0002 Å |
| b | 14.5677 ± 0.0003 Å |
| c | 22.803 ± 0.0005 Å |
| α | 90° |
| β | 99.171 ± 0.002° |
| γ | 90° |
| Cell volume | 3007.32 ± 0.11 Å3 |
| Cell temperature | 100.15 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0746 |
| Residual factor for significantly intense reflections | 0.0695 |
| Weighted residual factors for significantly intense reflections | 0.1934 |
| Weighted residual factors for all reflections included in the refinement | 0.2002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 294326 (current) | 2024-09-02 | cif/7: Fixing some Z values and formulae |
7244741.cif |
| 274425 | 2022-04-08 | cif/ Adding structures of 7244737, 7244738, 7244739, 7244740, 7244741, 7244742 via cif-deposit CGI script. |
7244741.cif |
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Users of the data should acknowledge the original authors of the
structural data.