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Information card for entry 4319559
Preview
| Coordinates | 4319559.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Tetra-μ3-thio-tris[(methylcyclopentadienyl)tungsten]- (triphenylphosphine)nickel toluenesulfonate |
|---|---|
| Formula | C43 H43 Ni O3 P S5 W3 |
| Calculated formula | C43 H43 Ni O3 P S5 W3 |
| SMILES | [W]123456789([c]%10([cH]9[cH]8[cH]7[cH]6%10)C)[W]6789%10%11%12%13([c]%14([cH]6[cH]7[cH]8[cH]9%14)C)[W]6789%18%191([c]1([cH]6[cH]7[cH]8[cH]91)C)([Ni]2%10([S]4%12)([S]5%18)([S]%13%19)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[S]3%11.S(=O)(=O)([O-])c1ccc(cc1)C |
| Title of publication | Methylcyclopentadienyl-Substituted Tungsten(IV) Sulfido Cluster [(η5-Cp')3W3S4]+ and Its Heterobimetallic Derivative [(η5-Cp')3W3S4Ni(PPh3)]+ |
| Authors of publication | Konrad Herbst; Lutz Dahlenburg; Michael Brorson |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 1989 - 1992 |
| a | 9.469 ± 0.002 Å |
| b | 10.834 ± 0.001 Å |
| c | 41.839 ± 0.006 Å |
| α | 90° |
| β | 92.04 ± 0.02° |
| γ | 90° |
| Cell volume | 4289.4 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0754 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179275 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/95. |
4319559.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4319559.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4319559.cif |
| 16359 | 2011-03-24 | ../uploads/cif-deposit/cod/cif Adding structures of 4319559 via cif-deposit CGI script. |
4319559.cif |
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