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Information card for entry 2226122
Preview
| Coordinates | 2226122.cif |
|---|---|
| Structure factors | 2226122.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4,6-Trimethyl-3,5-bis[(phenylcarbonothioyl)sulfanylmethyl]benzyl benzenecarbodithioate |
|---|---|
| Formula | C33 H30 S6 |
| Calculated formula | C33.006 H30.006 S6 |
| SMILES | S=C(c1ccccc1)SCc1c(C)c(CSC(=S)c2ccccc2)c(c(c1C)CSC(=S)c1ccccc1)C |
| Title of publication | 2,4,6-Trimethyl-3,5-bis[(phenylcarbonothioyl)sulfanylmethyl]benzyl benzenecarbodithioate |
| Authors of publication | Kannan, M.; Ramkumar, V.; Dhamodharan, R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1382 |
| a | 9.5698 ± 0.0003 Å |
| b | 21.7668 ± 0.001 Å |
| c | 15.3823 ± 0.0008 Å |
| α | 90° |
| β | 94.819 ± 0.002° |
| γ | 90° |
| Cell volume | 3192.9 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.1445 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1434 |
| Weighted residual factors for all reflections included in the refinement | 0.1879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181182 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/61. |
2226122.cif 2226122.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226122.cif 2226122.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226122.cif 2226122.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2226122.cif 2226122.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226122.cif 2226122.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2226122.cif 2226122.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226122.cif 2226122.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226122.cif |
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Users of the data should acknowledge the original authors of the
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