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Information card for entry 2239477
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| Coordinates | 2239477.cif |
|---|---|
| Structure factors | 2239477.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2,9-Bis(5-sulfanylidene-4,5-dihydro-1,3,4-oxadiazol-2-yl)-1,10-phenanthroline dimethyl sulfoxide disolvate |
|---|---|
| Chemical name | 2,9-Bis(4,5-dihydro-1,3,4-oxadiazol-2-yl)-1,10-phenanthroline dimethyl sulfoxide disolvate |
| Formula | C20 H20 N6 O4 S4 |
| Calculated formula | C20 H20 N6 O4 S4 |
| Title of publication | 2,9-Bis(5-sulfanylidene-4,5-dihydro-1,3,4-oxadiazol-2-yl)-1,10-phenanthroline dimethyl sulfoxide disolvate |
| Authors of publication | Rahman, Md. A; Karim, Mohammad; Arifuzzaman, Md.; Siddiquee, Tasneem; Daniels, Lee M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o321 - o322 |
| a | 14.113 ± 0.011 Å |
| b | 11.161 ± 0.008 Å |
| c | 16.708 ± 0.012 Å |
| α | 90° |
| β | 112.837 ± 0.014° |
| γ | 90° |
| Cell volume | 2425 ± 3 Å3 |
| Cell temperature | 277 ± 2 K |
| Ambient diffraction temperature | 277 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1142 |
| Residual factor for significantly intense reflections | 0.0667 |
| Weighted residual factors for significantly intense reflections | 0.144 |
| Weighted residual factors for all reflections included in the refinement | 0.1713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239477.cif 2239477.hkl |
| 181894 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239477.cif 2239477.hkl |
| 181313 | 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 2/23/94. |
2239477.cif 2239477.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. |
2239477.cif 2239477.hkl |
| 110760 | 2014-04-19 | cif/ hkl/ Adding structures of 2239477 via cif-deposit CGI script. |
2239477.cif 2239477.hkl |
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Users of the data should acknowledge the original authors of the
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