Information card for entry 4325954

Structure parameters

• Formula: C8 H18 Cu4 K3 N2 Na O50 Si W9
• Calculated formula: C8 H18 Cu4 K3 N2 Na O50 Si W9
• SMILES: C1(=[O][Cu]234[O]5[Cu]678(O[W]9%10%11(O[W]%12%13%14(O[W]%15%16%17(=O)O[Cu]%18(O%12)([O]%13%15[Si]%12%13[O]%15%19[W]%20%21%22(O[Cu]5%19(O[W]%15(O%22)(=O)(O[W]5%15([O]%19%12[W](O[W](O9)([O]6%10%13)(O%21)(O7)=O)(=O)(O%20)(O[W]%19(O%15)(O%11)(=O)O%14)O5)(O%16)=O)O%17)([O]3%18)O1)=O)([O]28)[O]=C(CCC[NH3+])O4)=O)=O)[OH2])CCC[NH3+].[K+].[K+].[K+].[Na+].O.O.O.O.O.O.O.O
• Title of publication: Route for the Elaboration of Functionalized Hybrid 3d-Substituted Trivacant Keggin Anions
• Authors of publication: Guillaume Rousseau; Olivier Oms; Anne Dolbecq; Jérôme Marrot; Pierre Mialane
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7376 - 7378
• a: 22.313 ± 0.003 Å
• b: 18.798 ± 0.003 Å
• c: 12.0022 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5034.2 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No