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Information card for entry 4102016
Preview
| Coordinates | 4102016.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [(μ-but-2-yn-1,4-diylidyne)bis(dicarbonyl{1,2-bis(diphenylphosphino)ethane}isothiocyanatetungsten)] |
|---|---|
| Formula | C73 H66 N2 O4 P4 S2 W2 |
| Calculated formula | C73 H66 N2 O4 P4 S2 W2 |
| SMILES | [W]1([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(N=C=S)(C#[O])(C#[O])=C=C=C=C=[W]1([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(N=C=S)(C#[O])C#[O].c1ccccc1.CCCCC |
| Title of publication | Electronic Communication in Dinuclear C4-Bridged Tungsten Complexes |
| Authors of publication | Sergey N. Semenov; Olivier Blacque; Thomas Fox; Koushik Venkatesan; Heinz Berke |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 3115 - 3127 |
| a | 13.1172 ± 0.0002 Å |
| b | 13.7047 ± 0.0003 Å |
| c | 22.2271 ± 0.0005 Å |
| α | 103.552 ± 0.002° |
| β | 92.316 ± 0.002° |
| γ | 116.301 ± 0.002° |
| Cell volume | 3434.31 ± 0.14 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0849 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0804 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178766 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/20. |
4102016.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4102016.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102016.cif |
| 24835 | 2011-09-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4102016 via cif-deposit CGI script. |
4102016.cif |
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Users of the data should acknowledge the original authors of the
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