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Information card for entry 7011003
Preview
| Coordinates | 7011003.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H56 Br2 O2 P2 S8 W3 |
|---|---|
| Calculated formula | C56 H56 Br2 O2 P2 S8 W3 |
| SMILES | [W]1(S[W]2(S[W](S2)(=S)=S)(S1)(OC[C@@H](CBr)C)OC[C@H](C)CBr)(=S)=S.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Reactions of tetrathiotungstate and tetrathiomolybdate with substituted haloalkanes |
| Authors of publication | Lang, Jian-Ping; Kawaguchi, Hiroyuki; Tatsumi, Kazuyuki |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2002 |
| Journal issue | 12 |
| Pages of publication | 2573 |
| a | 12.543 ± 0.003 Å |
| b | 13.16 ± 0.004 Å |
| c | 9.969 ± 0.003 Å |
| α | 101.7 ± 0.03° |
| β | 100.97 ± 0.03° |
| γ | 73.06 ± 0.03° |
| Cell volume | 1526.2 ± 0.8 Å3 |
| Cell temperature | 296.2 K |
| Number of distinct elements | 7 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for all reflections included in the refinement | 0.0465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.195 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7011003.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7011003.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7011003.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7011003.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7011003.cif |
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Users of the data should acknowledge the original authors of the
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