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Information card for entry 8101850
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| Coordinates | 8101850.cif |
|---|---|
| External links | PubChem |
| Chemical name | trans-2,4-bis(sec-butyl)-2,4-bis((2-methyl-1-thioxo)butylsufanyl)-1,3- dithietane |
|---|---|
| Formula | C20 H36 S6 |
| Calculated formula | C20 H36 S6 |
| Title of publication | Crystal structure of trans-2,4-bis(sec-butyl)-2,4-bis((2-methyl-1- thioxo)butylsulfanyl)-1,3-dithietane, C~2~S~2~(C~4~H~9~)~2~(C~4~H~9~CS~2~) ~2~ |
| Authors of publication | Mahjoub, A.; Durif, A. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 4 |
| Pages of publication | 541 - 542 |
| a | 12.008 ± 0.003 Å |
| b | 6.05 ± 0.002 Å |
| c | 17.858 ± 0.005 Å |
| α | 90° |
| β | 99.34 ± 0.02° |
| γ | 90° |
| Cell volume | 1280.2 ± 0.6 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| 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 | 0.0504 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for all reflections | 0.0804 |
| Weighted residual factors for all reflections included in the refinement | 0.0804 |
| Goodness-of-fit parameter for all reflections | 1.992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.992 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101850.cif |
| 176466 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101850.cif |
| 107934 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101850.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101850.cif |
| 12589 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101850 via cif-deposit CGI script. |
8101850.cif |
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