Information card for entry 4001530

Structure parameters

• Formula: C84 H102 P6 S32 W6
• Calculated formula: C84 H102 P6 S32 W6
• SMILES: c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.CC[P]([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)[P](C1=CSC(=C2SC=CS2)S1)(CC)CC)[P](C1=CSC(=C2SC=CS2)S1)(CC)CC)[P](C1=CSC(=C2SC=CS2)S1)(CC)CC)[P](C1=CSC(=C2SC=CS2)S1)(CC)CC)[P](C1=CSC(=C2SC=CS2)S1)(CC)CC)(C1=CSC(=C2SC=CS2)S1)CC
• 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: 14.0512 ± 0.001 Å
• b: 15.1392 ± 0.001 Å
• c: 15.1699 ± 0.001 Å
• α: 61.6172 ± 0.0013°
• β: 84.3734 ± 0.0014°
• γ: 84.1186 ± 0.0016°
• Cell volume: 2819.7 ± 0.3 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: 0.0528
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No