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Information card for entry 2239863
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| Coordinates | 2239863.cif |
|---|---|
| Structure factors | 2239863.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2,3,5,6-Tetrakis[(methylsulfanyl)methyl]pyrazine |
|---|---|
| Formula | C12 H20 N2 S4 |
| Calculated formula | C12 H20 N2 S4 |
| SMILES | c1(CSC)c(CSC)nc(c(CSC)n1)CSC |
| Title of publication | Crystal structure of 2,3,5,6-tetrakis[(methylsulfanyl)methyl]pyrazine |
| Authors of publication | Assoumatine, Tokouré; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o887 - o888 |
| a | 6.6773 ± 0.0006 Å |
| b | 6.9433 ± 0.0004 Å |
| c | 9.5135 ± 0.0005 Å |
| α | 102.635 ± 0.006° |
| β | 107.539 ± 0.005° |
| γ | 99.462 ± 0.009° |
| Cell volume | 397.61 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0383 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239863.cif 2239863.hkl |
| 181317 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/98. |
2239863.cif 2239863.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239863.cif 2239863.hkl |
| 121845 | 2014-08-10 | cif/ hkl/ Adding structures of 2239863 via cif-deposit CGI script. |
2239863.cif 2239863.hkl |
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Users of the data should acknowledge the original authors of the
structural data.