Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230968
Preview
| Coordinates | 2230968.cif |
|---|---|
| Structure factors | 2230968.hkl |
| Original IUCr paper | HTML |
| Common name | (15-Crown-5)[<i>S</i>-(<i>E</i>)-1,2-dichlorovinyl thiosulfato- κ<i>O</i>]sodium |
|---|---|
| Chemical name | [<i>S</i>-(<i>E</i>)-1,2-dichlorovinyl thiosulfato- κ<i>O</i>](1,4,7,10,13-pentaoxacyclopentadecane)sodium |
| Formula | C12 H21 Cl2 Na O8 S2 |
| Calculated formula | C12 H21 Cl2 Na O8 S2 |
| SMILES | C1C[O]2CC[O]3CC[O]4[Na+]523([O]1CC[O]5CC4)OS(=O)(=O)SC(=C\Cl)/Cl |
| Title of publication | (15-Crown-5-κ^5^<i>O</i>)[<i>S</i>-(<i>E</i>)-1,2-dichlorovinyl thiosulfato-κ<i>O</i>]sodium |
| Authors of publication | Sun, Dong-Qing; Yang, Jing-Kui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m934 |
| a | 8.4455 ± 0.0018 Å |
| b | 15.787 ± 0.004 Å |
| c | 16.778 ± 0.004 Å |
| α | 110.854 ± 0.019° |
| β | 99.53 ± 0.02° |
| γ | 100.76 ± 0.02° |
| Cell volume | 1987 ± 0.9 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.081 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181231 (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 2/23/09. |
2230968.cif 2230968.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. |
2230968.cif 2230968.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230968.cif 2230968.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. | 2230968.cif 2230968.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230968.cif 2230968.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230968.cif 2230968.hkl |
| 23298 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230968 via cif-deposit CGI script. |
2230968.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.