Information card for entry 4000187

Structure parameters

• 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 ų
• 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