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Information card for entry 7011707
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| Coordinates | 7011707.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [Tricarbonyl-bis(dimethylphosphino)ethane-thioformaldehyde-tungsten] |
|---|---|
| Formula | C10 H18 O3 P2 S W |
| Calculated formula | C10 H18 O3 P2 S W |
| SMILES | [W]12(SC2)([P](CC[P]1(C)C)(C)C)(C#[O])(C#[O])C#[O] |
| Title of publication | Synthesis, structure, DFT calculations, and full vibrational analysis of the prototypical thioformaldehyde complex mer-[W(CO)3(Me2PC2H4PMe2)(η2-SCH2)] |
| Authors of publication | Wolfdieter A. Schenk; Birgit Vedder; Matthias Klüglein; Damien Moigno; Wolfgang Kiefer |
| Journal of publication | J. Chem. Soc., Dalton Trans. |
| Year of publication | 2002 |
| Journal issue | 16 |
| Pages of publication | 3123 - 3128 |
| a | 9.1843 ± 0.0005 Å |
| b | 12.4238 ± 0.0007 Å |
| c | 13.6206 ± 0.0007 Å |
| α | 90° |
| β | 90.483 ± 0.001° |
| γ | 90° |
| Cell volume | 1554.11 ± 0.15 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.0205 |
| Residual factor for significantly intense reflections | 0.0189 |
| Weighted residual factors for significantly intense reflections | 0.0444 |
| Weighted residual factors for all reflections included in the refinement | 0.0449 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7011707.cif |
| 179821 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/17. |
7011707.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7011707.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7011707.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7011707.cif |
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Users of the data should acknowledge the original authors of the
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