Information card for entry 4330024

Structure parameters

• Common name: U6w15
• Formula: Na O119 U6 W15
• Calculated formula: Na O119 U6 W15
• SMILES: [U]12345(=O)([O]6[W]78(=O)[O]9[U]%10%11([O]%12[U]%13%14%15(=O)([O]%16[W]%17%18([O]%14[W]%14(=O)(O[W]%19(=O)(O%14)(O[U]%14%20(=O)([O]%17[W]%17(O[W]%16(=O)(O%17)(=O)O%13)(=O)(=O)O%14)([O]%13[U]%14%16%17(=O)(O[W]%21%22(=O)(O[W]%23([O]%24[U]%25%26([O]%27[W]%24(=O)([O]%14%22)[O]%16[W]%14(=O)(O[W]%27(=O)(O%14)(O%25)=O)(=O)O%17)(O%23)(=O)(=O)[O]3[O]5%26)(=O)(O%21)=O)=O)(=O)[O]%20%13)(=O)[O]%18%19)=O)(O%15)=O)=O)(=O)[O]%10%12)(O[W]39(O[W](O3)(O1)([O]27)(=O)=O)(=O)=O)([O]8[W]1(O[W]6(=O)(O1)(O4)=O)(=O)(O%11)=O)(=O)=O)=O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Experimental and Computational Study of a New Wheel-Shaped {[W5O21]3[(UVIO2)2(μ-O2)]3}30- Polyoxometalate
• Authors of publication: Pere Miró; Jie Ling; Jie Qiu; Peter C. Burns; Laura Gagliardi; Christopher J. Cramer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8784 - 8790
• a: 18.675 ± 0.003 Å
• b: 25.903 ± 0.005 Å
• c: 29.294 ± 0.005 Å
• α: 65.962 ± 0.002°
• β: 87.062 ± 0.002°
• γ: 85.706 ± 0.002°
• Cell volume: 12902 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3056
• Residual factor for significantly intense reflections: 0.1385
• Weighted residual factors for significantly intense reflections: 0.2985
• Weighted residual factors for all reflections included in the refinement: 0.3576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No