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Information card for entry 2233909
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| Coordinates | 2233909.cif |
|---|---|
| Structure factors | 2233909.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-Bis{[(4-methylphenyl)sulfonyl]oxy}propan-2-yl 4-methylbenzenesulfonate |
|---|---|
| Formula | C24 H26 O9 S3 |
| Calculated formula | C23.9846 H26 O8.9934 S2.9978 |
| SMILES | Cc1ccc(cc1)S(=O)(=O)OC(COS(=O)(=O)c1ccc(cc1)C)COS(=O)(=O)c1ccc(cc1)C |
| Title of publication | 1,3-Bis{[(4-methylphenyl)sulfonyl]oxy}propan-2-yl 4-methylbenzenesulfonate |
| Authors of publication | Yusof, Yusrabbil Amiyati; Ariffin, Azhar; Abu Hassan, Hazimah; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o909 - o910 |
| a | 7.6887 ± 0.0003 Å |
| b | 12.9635 ± 0.0005 Å |
| c | 13.6887 ± 0.0005 Å |
| α | 98.943 ± 0.003° |
| β | 100.292 ± 0.003° |
| γ | 105.174 ± 0.003° |
| Cell volume | 1265.91 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0381 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.0997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181261 (current) | 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 2/23/39. |
2233909.cif 2233909.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. |
2233909.cif 2233909.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233909.cif 2233909.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. | 2233909.cif 2233909.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233909.cif 2233909.hkl |
| 51161 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233909 via cif-deposit CGI script. |
2233909.cif |
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Users of the data should acknowledge the original authors of the
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