Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7002401
Preview
| Coordinates | 7002401.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H48 Br2 Cu2 N8 S4 |
|---|---|
| Calculated formula | C52 H48 Br2 Cu2 N8 S4 |
| SMILES | C(=[S]1[Cu]([S]=C(Nc2ccccc2)Nc2ccccc2)(Br)[S](=C(Nc3ccccc3)Nc3ccccc3)[Cu]1([S]=C(Nc1ccccc1)Nc1ccccc1)Br)(Nc1ccccc1)Nc1ccccc1 |
| Title of publication | Spectroscopy and structures of two complete families, one mononuclear, the other binuclear, of 1 : 2 CuX : dptu stoichiometry (X = Cl, Br, I; ‘dptu’ = N,N′-diphenylthiourea) |
| Authors of publication | Bowmaker, Graham A.; Chaichit, Narongsak; Hanna, John V.; Pakawatchai, Chaveng; Skelton, Brian W.; White, Allan H. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2009 |
| Journal issue | 39 |
| Pages of publication | 8308 - 8316 |
| a | 11.8704 ± 0.0002 Å |
| b | 12.2178 ± 0.0001 Å |
| c | 18.0909 ± 0.0003 Å |
| α | 90° |
| β | 106.214 ± 0.001° |
| γ | 90° |
| Cell volume | 2519.37 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0585 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0531 |
| Weighted residual factors for all reflections included in the refinement | 0.0602 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.938 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7002401.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7002401.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7002401.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7002401.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.