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Information card for entry 2230112
Preview
| Coordinates | 2230112.cif |
|---|---|
| Structure factors | 2230112.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,4'-[4,4'-Sulfonylbis(<i>p</i>-phenyleneoxy)]dibutanoic acid |
|---|---|
| Formula | C20 H22 O8 S |
| Calculated formula | C20 H22 O8 S |
| SMILES | OC(=O)CCCOc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OCCCC(=O)O |
| Title of publication | 4,4'-[4,4'-Sulfonylbis(<i>p</i>-phenyleneoxy)]dibutanoic acid |
| Authors of publication | Fu, Chun-Yan; Liu, Yong-Hui; Zhou, Zhong-Liu; Tang, Hong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1048 |
| a | 30.945 ± 0.007 Å |
| b | 8.0964 ± 0.0018 Å |
| c | 16.032 ± 0.003 Å |
| α | 90° |
| β | 94.711 ± 0.005° |
| γ | 90° |
| Cell volume | 4003.1 ± 1.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0771 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.118 |
| Weighted residual factors for all reflections included in the refinement | 0.1385 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| 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. |
2230112.cif 2230112.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. |
2230112.cif 2230112.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. |
2230112.cif 2230112.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230112.cif 2230112.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. | 2230112.cif 2230112.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230112.cif 2230112.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230112.cif 2230112.hkl |
| 20182 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230112 via cif-deposit CGI script. |
2230112.cif |
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Users of the data should acknowledge the original authors of the
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