Information card for entry 7715013

Structure parameters

• Formula: C50 H49 Cl2 Cu5 N10 O52 P3 W12
• Calculated formula: C50 H39 Cl2 Cu5 N10 O52 P3 W12
• SMILES: [W]123(O[W]45(=O)O[W]678(O[W]9%10(O1)(=O)O[W]1%11(O6)(=O)O[W]6%12%13(O[W]%14(O7)(O5)([O]8=P57[O]%10[W]8(O9)(O2)(=O)O[W](O1)([O]%1165)(O[W]1(O8)(O[W](O3)(O4)(O[W](O%14)(O7)(O1)(O%12)=O)=O)=O)(O%13)=O)=O)=O)=O)=O.[Cu]123([n]4c(c5[n]3cccc5)cccc4)[Cl][Cu]34([O]=P(O[Cu]5([OH2])([OH2])[n]6ccccc6c6[n]5cccc6)(O1)[O]1[Cu]56([n]7c(c8[n]6cccc8)cccc7)[Cl][Cu]61(OP(=O)(O5)[O]23)[n]1c(cccc1)c1cccc[n]61)[n]1ccccc1c1cccc[n]41.O.O
• Title of publication: Six polyoxotungstate-based transition metal compounds for electrochemical capacitor application and a comparative analysis of factors affecting capacitances.
• Authors of publication: Peng, Cai-Hong; Li, Guanghua; Li, Ke-Chang; Cui, Xiao-Bing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 3499 - 3510
• a: 10.9802 ± 0.0005 Å
• b: 12.7843 ± 0.0005 Å
• c: 15.3506 ± 0.0007 Å
• α: 88.028 ± 0.001°
• β: 84.166 ± 0.001°
• γ: 80.584 ± 0.001°
• Cell volume: 2114.44 ± 0.16 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No