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Information card for entry 2018306
Preview
| Coordinates | 2018306.cif |
|---|---|
| Structure factors | 2018306.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | Phenoxathiin 10,10-dioxide |
|---|---|
| Chemical name | Phenoxathiin 10,10-dioxide |
| Formula | C12 H8 O3 S |
| Calculated formula | C12 H8 O3 S |
| SMILES | c1cccc2c1S(=O)(=O)c1c(O2)cccc1 |
| Title of publication | (η^5^-Cyclopentadienyl)(η^6^-phenoxathiin 10,10-dioxide)iron(II) hexafluoridophosphate and phenoxathiin 10,10-dioxide |
| Authors of publication | Hendsbee, Arthur D.; Masuda, Jason D.; Piórko, Adam |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m351 - m354 |
| a | 7.2067 ± 0.001 Å |
| b | 7.9568 ± 0.0011 Å |
| c | 8.936 ± 0.0013 Å |
| α | 102.475 ± 0.001° |
| β | 95.493 ± 0.002° |
| γ | 93.399 ± 0.002° |
| Cell volume | 496.33 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0328 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.07 |
| Weighted residual factors for all reflections included in the refinement | 0.072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018306.cif 2018306.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018306.cif 2018306.hkl |
| 180852 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/83. |
2018306.cif 2018306.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018306.cif 2018306.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018306.cif 2018306.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. | 2018306.cif 2018306.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2018306.cif 2018306.hkl |
| 31197 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2018305, 2018306 via cif-deposit CGI script. |
2018306.cif |
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Users of the data should acknowledge the original authors of the
structural data.