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Information card for entry 2239009
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| Coordinates | 2239009.cif |
|---|---|
| Structure factors | 2239009.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2'-(1,4-Phenylene)bis(propane-2,2-diyl) bis(benzodithioate) |
|---|---|
| Formula | C26 H26 S4 |
| Calculated formula | C26 H26 S4 |
| SMILES | S=C(c1ccccc1)SC(c1ccc(cc1)C(SC(=S)c1ccccc1)(C)C)(C)C |
| Title of publication | 2,2'-(1,4-Phenylene)bis(propane-2,2-diyl) bis(benzodithioate) |
| Authors of publication | Moreno-Fuquen, Rodolfo; Grande, Carlos; Advincula, Rigoberto C.; Tenorio, Juan C.; Ellena, Javier |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o117 |
| a | 8.6981 ± 0.0006 Å |
| b | 11.7074 ± 0.0007 Å |
| c | 12.5612 ± 0.0006 Å |
| α | 90° |
| β | 107.626 ± 0.004° |
| γ | 90° |
| Cell volume | 1219.08 ± 0.13 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0428 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0846 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181890 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239009.cif 2239009.hkl |
| 181309 | 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 2/23/90. |
2239009.cif 2239009.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. |
2239009.cif 2239009.hkl |
| 104841 | 2014-03-11 | cif/ hkl/ Adding structures of 2239009 via cif-deposit CGI script. |
2239009.cif 2239009.hkl |
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Users of the data should acknowledge the original authors of the
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