Information card for entry 7025237

Structure parameters

• Formula: C56 H38 Cl2 Cu2 N18 O19 W6
• Calculated formula: C56 H38 Cl2 Cu2 N18 O19 W6
• SMILES: c12Nc3[n]4[Cu]5([n]1c(c1cccc[n]51)cc(n2)c1ncccc1)([n]1c(c4cc(n3)c2ncccc2)cccc1)Cl.[O]12345[W]678(O[W]9%101(O[W]12(O7)(=O)O[W]23(O[W]4(O6)(O[W]5(O8)(O9)(O2)=O)(O1)=O)(O%10)=O)=O)=O.c12Nc3[n]4c(cc(n3)c3ncccc3)c3[n](cccc3)[Cu]34([n]1c(cc(n2)c1ncccc1)c1cccc[n]31)Cl
• Title of publication: Transformation from [W6O19]2− to [W6O22]8− stabilized by Cu(ii) complexation
• Authors of publication: Cui, Feng-Yun; Huang, Kun-Lin; Ma, Xiao-Yu; Li, Cong; Han, Zhan-Gang; Gao, Yuan-Zhe; Liu, Xi; Chi, Ying-Nan; Hu, Chang-Wen
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 21
• Pages of publication: 5080
• a: 12.0461 ± 0.0013 Å
• b: 12.8977 ± 0.0014 Å
• c: 13.7956 ± 0.0013 Å
• α: 98.072 ± 0.001°
• β: 109.987 ± 0.001°
• γ: 117.834 ± 0.002°
• Cell volume: 1661.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No