Information card for entry 7231647

Structure parameters

• Formula: C10 H13 Ce4 Cs2.5 Na7.5 O101 Si2 W18
• Calculated formula: C10 H13 Ce4 Cs2.5 Na7.5 O101 Si2 W18
• SMILES: [W]1234([O]56[W]78(=[O][Ce]9%10%11%12%135[O]1[Ce]15%14%15%16%17[O]%18[W]%19%20([O]%21%22[W]%23%24(=[O][Ce]%25%26%27%28%18%22[O]9[Ce]9%18%22%29%30%31%32([O]=C(O9)CCCC(=O)O)([O]=[W]9%33([O]%34[W](O9)(O[W]9%35(O[W]%36(O[W]([O]9%36[Si]6%21%34)(O%35)(=O)(O%20)O2)(O%23)(O%33)=O)(=O)O7)(=[O]%18)(O8)=O)(O%24)=O)([O]%12[W]267([O]8%11[W]9(=[O]%10)(O2)(O[W]2%10%11(O[W]%12%18([O]%20%10[W]%10(O[W]%21%23([O]([W](O%21)([O]%16%30)(O9)(O%11)=O)[Si]8%20[O]8%25[W]([O]%27%22)(O%18)([O]%327)(O[W]8(=[O]%26)(O%10)(O%23)=O)=O)([O]%17%31)=O)(O2)(=O)O%12)(=O)O6)=O)=O)=O)([O]5C(=[O]%14%29)CCCC(=O)O)[O]%13%15%28)(O%19)=O)(=O)[O]31)(O4)=O)=O.[Cs+].[Na+].O.O.O.[Na+].[Na+].O.[Na+].O.O.O.O.O.O.O.O.[Cs+].[Na+].O.O.O.[Na+].[Na+].O.[Na+].O.O.O.O.O.O.O
• Title of publication: Bottom-up synthesis of functionalized {Ce4(SiW9O34)2(l)2} polyoxometalates
• Authors of publication: Dufaye, Maxime; Duval, Sylvain; Nursiah, Kelvinraj; Stoclet, Gregory; Trivelli, Xavier; Loiseau, Thierry
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 44
• Pages of publication: 7144
• a: 13.209 ± 0.0007 Å
• b: 12.8421 ± 0.0006 Å
• c: 28.4056 ± 0.0014 Å
• α: 90°
• β: 98.754 ± 0.003°
• γ: 90°
• Cell volume: 4762.3 ± 0.4 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1934
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No