Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237887
Preview
| Coordinates | 2237887.cif |
|---|---|
| Structure factors | 2237887.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1'-(Ethane-1,2-diyl)dipyridinium bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')cuprate(II) |
|---|---|
| Formula | C20 H14 Cu N6 S4 |
| Calculated formula | C20 H14 Cu N6 S4 |
| SMILES | C1(S[Cu]2(SC=1C#N)SC(C#N)=C(S2)C#N)C#N.c1cccc[n+]1CC[n+]1ccccc1 |
| Title of publication | 1,1'-(Ethane-1,2-diyl)dipyridinium bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')cuprate(II) |
| Authors of publication | Hu, Bing-Xiang; Zhou, Chang-Xiao; Liu, Yang-Mei; Chen, Li-Zhuang; Wang, Fang-Ming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | m312 |
| a | 7.7598 ± 0.001 Å |
| b | 12.3811 ± 0.0015 Å |
| c | 12.6572 ± 0.0016 Å |
| α | 77.676 ± 0.002° |
| β | 72.791 ± 0.002° |
| γ | 84.122 ± 0.002° |
| Cell volume | 1133.8 ± 0.2 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0434 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181300 (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 2/23/78. |
2237887.cif 2237887.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. |
2237887.cif 2237887.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237887.cif 2237887.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237887.cif 2237887.hkl |
| 86568 | 2013-07-11 | cif/ Adding structures of 2237887 via cif-deposit CGI script. |
2237887.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.