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Information card for entry 4339199
Preview
| Coordinates | 4339199.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H42 B Cu N8 O S3 W |
|---|---|
| Calculated formula | C24 H42 B Cu N8 O S3 W |
| SMILES | [W]1234([Cu](S1)(S2)N=C=S)(=O)[n]1n(c(cc1C)C)[BH](n1[n]3c(cc1C)C)n1[n]4c(cc1C)C.[N+](CC)(CC)(CC)CC |
| 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 | 17.254 ± 0.004 Å |
| b | 18.011 ± 0.004 Å |
| c | 20.956 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6512 ± 2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0907 |
| Residual factor for significantly intense reflections | 0.0856 |
| Weighted residual factors for significantly intense reflections | 0.1943 |
| Weighted residual factors for all reflections included in the refinement | 0.197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.343 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4339199.cif |
| 179494 | 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. |
4339199.cif |
| 117201 | 2014-06-14 | cif/ Adding structures of 4339199 via cif-deposit CGI script. |
4339199.cif |
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Users of the data should acknowledge the original authors of the
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