Information card for entry 4311426

Structure parameters

• Formula: C56 H132 Cu12 Mo4 N2 O16 P6 S24
• Calculated formula: C56 H132 Cu12 Mo4 N2 O16 P6 S24
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.C(C)OP1(OCC)=[S][Cu]2345[S]67[Cu]89%10[Mo]%11%1226(=O)[S]23[Cu]36%13%12[S]%10%11[Cu]%10%11%12%13[S]%139[Cu]957([S]54[Cu]42([S]3%10[Mo]%12%13954=O)[S](P(OCC)(OCC)=S)[Cu]23[S]4[Cu]5([S]7[Cu]9([S]2[Mo]34579=O)[S]=P(OCC)(OCC)S6)S1)[S]=P(OCC)(OCC)S[Cu]12[S]3[Mo]4562(=O)[S]1[Cu]4([S]8P(OCC)(=S)OCC)[S]5[Cu]36[S]=P(OCC)(OCC)S%11.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Construction of a Novel Mo/Cu/S Cluster with a Closed Double-Cubane-like Polyhedron and a Chain Polymer of W/Cu/S Clusters
• Authors of publication: Zhihua Li; Shaowu Du; Xintao Wu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4776 - 4777
• a: 15.4043 ± 0.0004 Å
• b: 18.1313 ± 0.0005 Å
• c: 21.0324 ± 0.0004 Å
• α: 90°
• β: 93.844 ± 0.001°
• γ: 90°
• Cell volume: 5861.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.2293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No