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Information card for entry 4000187
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| Coordinates | 4000187.cif |
|---|
| Common name | Tungsten sulfide cluster with cyanide |
|---|---|
| Chemical name | octakis(mu!3$-sulfido)-hexakis(cyano) -hexa-tungsten pentakis(tetraethalammonium) salt |
| Formula | C46 H100 N11 S8 W6 |
| Calculated formula | C46 H100 N11 S8 W6 |
| SMILES | N#C[W]1234567[S]8[W]9%10%11%12%136([S]2[W]26%14%1549([S]3[W]349%1652([S]1[W]1278%103([W]%12%159([S]%116)([S]%144)([S]%161)([S]%132)C#N)C#N)C#N)C#N)C#N.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2002 |
| a | 12.056 ± 0.003 Å |
| b | 12.236 ± 0.003 Å |
| c | 12.574 ± 0.004 Å |
| α | 97.934 ± 0.007° |
| β | 105.571 ± 0.006° |
| γ | 114.065 ± 0.006° |
| Cell volume | 1565.6 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0451 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for all reflections | 0.0658 |
| Weighted residual factors for significantly intense reflections | 0.0624 |
| Goodness-of-fit parameter for all reflections | 1.067 |
| Goodness-of-fit parameter for significantly intense reflections | 1.115 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
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