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Information card for entry 2234559
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| Coordinates | 2234559.cif |
|---|---|
| Structure factors | 2234559.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 1,4-Bis(tosyloxy)anthraquinone |
|---|---|
| Chemical name | 9,10-Dioxoanthracene-1,4-diyl bis(4-methylbenzenesulfonate) |
| Formula | C28 H20 O8 S2 |
| Calculated formula | C28 H20 O8 S2 |
| SMILES | c1(ccc(c2c1C(=O)c1c(cccc1)C2=O)OS(=O)(=O)c1ccc(cc1)C)OS(=O)(=O)c1ccc(cc1)C |
| Title of publication | 9,10-Dioxoanthracene-1,4-diyl bis(4-methylbenzenesulfonate) |
| Authors of publication | Teerawatananond, Thapong; Kerdsamut, Chiaranan; Kokpol, Sirirat; Muangsin, Nongnuj |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1423 - o1424 |
| a | 9.6796 ± 0.0002 Å |
| b | 10.9426 ± 0.0003 Å |
| c | 13.1833 ± 0.0004 Å |
| α | 111.122 ± 0.001° |
| β | 90.961 ± 0.001° |
| γ | 107.19 ± 0.001° |
| Cell volume | 1232.41 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Cell measurement pressure | 101.325 kPa |
| 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 | 0.0676 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1112 |
| Weighted residual factors for all reflections included in the refinement | 0.1267 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234559.cif 2234559.hkl |
| 181267 | 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 2/23/45. |
2234559.cif 2234559.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. |
2234559.cif 2234559.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234559.cif 2234559.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. | 2234559.cif 2234559.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234559.cif 2234559.hkl |
| 60030 | 2012-06-14 | cif/ Adding structures of 2234559 via cif-deposit CGI script. |
2234559.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.