Information card for entry 1562985

Structure parameters

• Formula: C88 H85 B2 Cl Cu2 N16 O86 W24
• Calculated formula: C88 H64 B2 Cl Cu2 N16 O86 W24
• SMILES: [B]123[O]45[W]678(O[W]9%10%11(=O)O[W]%12%13(=O)(O[W]%14%15%16(O[W]%17%18(=O)(O9)O[W]9%19([O]%201[W]1%21(O[W]%22%20(O[W](O[W]4(O[W]5(=O)(O1)(O[W](=O)(O%21)(O%17)(O%10)[O]3%11%18)O8)(O6)(O%22)=O)(O%12)([O]2%13%15)(=O)O%16)(O9)=O)(=O)O%19)(O%14)=O)=O)O7)=O.c1c2ccc3ccc[n]4c3c2[n]([Cu]24([n]3c4c(ccc5ccc[n]2c45)ccc3)[Cl][Cu]23([n]4c5c(ccc6ccc[n]2c56)ccc4)[n]2cccc4ccc5ccc[n]3c5c24)cc1.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.O.O.O.[B]123[O]45[W]678(O[W]9%10%11(=O)O[W]%12%13(=O)(O[W]%14%15%16(O[W]%17%18(=O)(O9)O[W]9%19([O]%201[W]1%21(O[W]%22%20(O[W](O[W]4(O[W]5(=O)(O1)(O[W](=O)(O%21)(O%17)(O%10)[O]3%11%18)O8)(O6)(O%22)=O)(O%15)(O%12)([O]2%13%16)=O)(O9)=O)(=O)O%19)(O%14)=O)=O)O7)=O.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.O.O.O
• Title of publication: First examples of hybrids based on polyoxometalates, metal halide clusters and organic ligands
• Authors of publication: Wang, La-Mei; Fan, Yong; Wang, Yan; Xiao, Li-Na; Hu, Yang-Yang; Peng, Yu; Wang, Tie-Gang; Gao, Zhong-Min; Zheng, Da-Fang; Cui, Xiao-Bing; Xu, Ji-Qing
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2012
• Journal volume: 191
• Pages of publication: 257 - 262
• a: 12.044 ± 0.002 Å
• b: 12.814 ± 0.003 Å
• c: 23.915 ± 0.005 Å
• α: 100 ± 0.03°
• β: 91.58 ± 0.03°
• γ: 115.88 ± 0.03°
• Cell volume: 3247.9 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No