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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4000187.html
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