Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235497
Preview
| Coordinates | 2235497.cif |
|---|---|
| Structure factors | 2235497.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[2-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl-κ<i>N</i>^3^)phenolato- κ<i>O</i>^1^]copper(II) |
|---|---|
| Formula | C18 H14 Cu N4 O4 S2 |
| Calculated formula | C18 H14 Cu N4 O4 S2 |
| SMILES | [Cu]12(Oc3c(c4[n]1nc(o4)SC)cccc3)[n]1c(c3c(cccc3)O2)oc(n1)SC |
| Title of publication | Bis[2-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl-κ<i>N</i>^3^)phenolato-κ<i>O</i>^1^]copper(II) |
| Authors of publication | Ouilia, Souheila; Beghidja, Chahrazed; Beghidja, Adel; Michaud, François |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m943 |
| a | 12.5695 ± 0.0007 Å |
| b | 4.4216 ± 0.0003 Å |
| c | 17.3861 ± 0.0009 Å |
| α | 90° |
| β | 106.005 ± 0.006° |
| γ | 90° |
| Cell volume | 928.82 ± 0.1 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.06 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0623 |
| Weighted residual factors for all reflections included in the refinement | 0.0664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (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 2/23/54. |
2235497.cif 2235497.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. |
2235497.cif 2235497.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235497.cif 2235497.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. | 2235497.cif 2235497.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235497.cif 2235497.hkl |
| 63966 | 2012-08-10 | cif/ Adding structures of 2235497 via cif-deposit CGI script. |
2235497.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.