Information card for entry 4001532

Structure parameters

• Formula: C124 H66 O10 P6 S56 W6
• Calculated formula: C124 H66 O10 P6 S56 W6
• SMILES: C1(=CSC(=C2SC=CS2)S1)[P](C1=CSC(S1)=C1SC=CS1)([W]1234567[S]8[W]9%10%11%12%132([P](C2=CSC(=C%14SC=CS%14)S2)(C2=CSC(=C%14SC=CS%14)S2)CC)[S]1[W]12%14%157%13([S]9[W]79%13%16%11%14([P](C%11=CSC(=C%14SC=CS%14)S%11)(C%11=CSC(S%11)=C%11SC=CS%11)CC)[S]1[W]1%115%15%13([P](C5=CSC(=C%13SC=CS%13)S5)(C5=CSC(=C%13SC=CS%13)S5)CC)([S]32)[S]9[W]68%12%16%11([P](C2=CSC(S2)=C2SC=CS2)(C2=CSC(=C3SC=CS3)S2)CC)([S]%107)[S]41)[P](C1=CSC(S1)=C1SC=CS1)(C1=CSC(=C2SC=CS2)S1)CC)CC.C1COCC1.C1CCOC1.C1CCOC1.O1CCCC1.O1CCCC1.C1CCOC1.C1CCOC1.C1CCOC1.O1CCCC1.O1CCCC1
• Title of publication: W6S8Inorganic Clusters with Organic TTF Derivative Ligands: in Pursuit of Multidimensional Conductive Networks
• Authors of publication: Yuan, Min; Ülgüt, Burak; McGuire, Michael; Takada, Kazutake; DiSalvo, Francis J.; Lee, Stephen; Abruña, Héctor
• Journal of publication: Chemistry of Materials
• Year of publication: 2006
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 4296
• a: 16.8243 ± 0.0013 Å
• b: 17.4251 ± 0.0013 Å
• c: 18.9027 ± 0.0014 Å
• α: 106.185 ± 0.002°
• β: 101.5 ± 0.002°
• γ: 112.613 ± 0.002°
• Cell volume: 4609.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1585
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1922
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No