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Information card for entry 4111080
Preview
| Coordinates | 4111080.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3,3,7,7-Tetramethyl-1,5-dithia-3,7-disilocane |
|---|---|
| Formula | C8 H20 S2 Si2 |
| Calculated formula | C8 H20 S2 Si2 |
| SMILES | S1C[Si](CSC[Si](C1)(C)C)(C)C |
| Title of publication | Synthesis, Structure, and Chemistry of New, Mixed Group 14 and 16 Heterocycles: Nucleophile-Induced Ring Contraction of Mesocyclic Dications |
| Authors of publication | Eric Block; Evgeny V. Dikarev; Richard S. Glass; Jin Jin; Bo Li; Xiaojie Li; Shao-Zhong Zhang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 14949 - 14961 |
| a | 6.6704 ± 0.0005 Å |
| b | 9.8045 ± 0.0007 Å |
| c | 10.894 ± 0.0007 Å |
| α | 98.97 ± 0.001° |
| β | 95.843 ± 0.001° |
| γ | 106.35 ± 0.001° |
| Cell volume | 667.27 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0329 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4111080.cif |
| 178881 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10. |
4111080.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111080.cif |
| 60604 | 2012-06-15 | cif/ Adding structures of 4111080 via cif-deposit CGI script. |
4111080.cif |
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Users of the data should acknowledge the original authors of the
structural data.