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Information card for entry 2230131
Preview
| Coordinates | 2230131.cif |
|---|---|
| Structure factors | 2230131.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(4-ethoxyphenyl) sulfoxide |
|---|---|
| Formula | C16 H18 O3 S |
| Calculated formula | C16 H18 O3 S |
| SMILES | CCOc1ccc(cc1)S(=O)c1ccc(cc1)OCC |
| Title of publication | Bis(4-ethoxyphenyl) sulfoxide |
| Authors of publication | Meng, Kang; Wu, Cheng; Cao, Jing; Ma, Ping; Liu, Lihong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1136 |
| a | 8.2052 ± 0.0016 Å |
| b | 9.856 ± 0.002 Å |
| c | 10.196 ± 0.002 Å |
| α | 64.71 ± 0.03° |
| β | 83.78 ± 0.03° |
| γ | 82.88 ± 0.03° |
| Cell volume | 738.4 ± 0.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.0458 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 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. |
2230131.cif 2230131.hkl |
| 181223 | 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 2/23/01. |
2230131.cif 2230131.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. |
2230131.cif 2230131.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230131.cif 2230131.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. | 2230131.cif 2230131.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230131.cif 2230131.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230131.cif 2230131.hkl |
| 20204 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230131 via cif-deposit CGI script. |
2230131.cif |
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Users of the data should acknowledge the original authors of the
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