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Information card for entry 7214430
Preview
| Coordinates | 7214430.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,2-bis((tert-butylthio)methyl)benzene |
|---|---|
| Formula | C16 H26 S2 |
| Calculated formula | C16 H26 S2 |
| SMILES | c1cc(c(cc1)CSC(C)(C)C)CSC(C)(C)C |
| Title of publication | Spontaneous resolution of chiral bis-sulfoxides with asymmetric atropisomerism |
| Authors of publication | Xu, Zhiguang; Liu, Haiyang; Mahmood, Mian HR; Cai, Yuepeng; Xu, Xuan; Tang, Youwen |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 19 |
| Pages of publication | 3839 |
| a | 8.2584 ± 0.0014 Å |
| b | 10.6118 ± 0.0018 Å |
| c | 11.751 ± 0.002 Å |
| α | 67.631 ± 0.002° |
| β | 72.609 ± 0.002° |
| γ | 69.331 ± 0.002° |
| Cell volume | 874.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.1319 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214430.cif |
| 180475 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/44. |
7214430.cif |
| 109535 | 2014-04-16 | cif/ Adding structures of 7214429, 7214430, 7214431, 7214432, 7214433, 7214434, 7214435, 7214436, 7214437, 7214438 via cif-deposit CGI script. |
7214430.cif |
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Users of the data should acknowledge the original authors of the
structural data.