Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4339196
Preview
| Coordinates | 4339196.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H56 B2 Cu8 N22 S12 W2 |
|---|---|
| Calculated formula | C44 H56 B2 Cu8 N22 S12 W2 |
| SMILES | [BH]12n3c(cc(C)[n]3[W]34567([n]8c(cc(n18)C)C)([n]1n2c(cc1C)C)[S]1[Cu]2894[Cu]4%105([N]#CS[Cu](SC#[N][Cu]612%10[S]34)[N]#CC)([N]#CS[Cu]1234[S]5[W]6%10%11%12%132([n]2c(cc(C)n2[BH](n2c(cc([n]62)C)C)n2[n]%10c(cc2C)C)C)[S]1[Cu]124%13[N]#CS[Cu](SC#[N][Cu]35%122([N]#CS9)[S]%111)[N]#CC)[S]78)C.N#CC.C(#N)C |
| Title of publication | Reactions of a tungsten trisulfido complex of hydridotris(3,5-dimethylpyrazol-1-yl)borate (Tp*) [Et(4)N][Tp*WS(3)] with CuX (X = Cl, NCS, or CN): isolation, structures, and third-order NLO properties. |
| Authors of publication | Wang, Jing; Sun, Zhen-Rong; Deng, Li; Wei, Zheng-Hong; Zhang, Wen-Hua; Zhang, Yong; Lang, Jian-Ping |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 26 |
| Pages of publication | 11381 - 11389 |
| a | 10.4069 ± 0.0016 Å |
| b | 18.823 ± 0.003 Å |
| c | 17.893 ± 0.003 Å |
| α | 90° |
| β | 93.876 ± 0.005° |
| γ | 90° |
| Cell volume | 3497 ± 1 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0946 |
| Residual factor for significantly intense reflections | 0.0828 |
| Weighted residual factors for significantly intense reflections | 0.1868 |
| Weighted residual factors for all reflections included in the refinement | 0.1942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.202 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179494 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/91. |
4339196.cif |
| 117198 | 2014-06-14 | cif/ Adding structures of 4339196 via cif-deposit CGI script. |
4339196.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.