Information card for entry 4338336

Structure parameters

• Formula: C60 H44 Cl4 Cu4 N12 O32 W10
• Calculated formula: C60 H44 Cl4 Cu4 N12 O32 W10
• SMILES: c12cccc3[n]2[Cu]([n]2c1cccc2)([n]1c3cccc1)([Cl][Cu]12([n]3c(cccc3c3[n]1cccc3)c1[n]2cccc1)Cl)[O]=[W]1234O[W]567(O[W]89(O2)([O]245[W]4(O[W]2(O3)(=O)(O[W]235(=O)O[W]%10%11(O4)(=O)O[W]4%12(O6)(O[W]6(O8)(=O)(O2)O[W](O3)(O%10)(=[O][Cu]23([n]8c(cccc8c8[n]3cccc8)c3cccc[n]23)[Cl][Cu]23([n]8c(cccc8c8[n]3cccc8)c3[n]2cccc3)Cl)(O4)[O]5%11%126)=O)O9)(O1)(=O)O7)=O)=O
• Title of publication: Symmetry Breaking of α-[H2W12O40](6-) Depends on the Transformation of Isopolyoxotungstates.
• Authors of publication: Chi, Ying-Nan; Shen, Pan-Pan; Cui, Feng-Yun; Lin, Zheng-Guo; Chen, Shi-Lu; Hu, Chang-Wen
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 5029 - 5036
• a: 10.648 ± 0.001 Å
• b: 12.2469 ± 0.0011 Å
• c: 15.3821 ± 0.0014 Å
• α: 84.306 ± 0.002°
• β: 72.731 ± 0.001°
• γ: 77.757 ± 0.001°
• Cell volume: 1870.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0724
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.2625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No