Information card for entry 4126342

Structure parameters

• Formula: C48 H116 Cl3.5 K Na8.5 O120 P2 W18
• Calculated formula: C48 Cl1.5 K Na O106 P2 W18
• SMILES: [W]1234(=O)O[W]567(O[W]89%10(O[W]%11%12(O1)([O]14[W]4(O2)(=O)(O[W]2%13%14(O[W]%15(O3)(O6)(=O)O[W]36%16(O[W]%17%18(O7)(O[W]7%19(O8)(O[W]8%20%21(O[W]%22(O%12)(O9)(O[W](O4)(O%14)(=O)(O[W]49(O%20)([O]%21=P%12([O]%17%19)[O]%16[W](O%13)(O6)(=O)(O[W]6%13(O9)(=O)O[W]9(O8)(O7)([O]%12%13[W](O%18)(O3)(O6)(O9)=O)=O)O4)=O)[O]%22=P1([O]5%10)[O]2%15)=O)=O)=O)=O)=O)=O)O%11)=O)=O)=O.O1[C@H]2O[C@@H]([C@H]([C@H](O)[C@H]2O)O[C@H]2O[C@@H]([C@H]([C@H](O)[C@H]2O)O[C@H]2O[C@@H]([C@H]([C@H](O)[C@H]2O)O[C@H]2O[C@@H]([C@H]([C@H](O)[C@H]2O)O[C@H]2O[C@@H]([C@H]([C@H](O)[C@H]2O)O[C@H]2O[C@@H]([C@H]([C@H](O)[C@H]2O)O[C@H]2O[C@@H]([C@H]([C@H](O)[C@H]2O)O[C@H]2O[C@@H]([C@@H]1[C@H](O)[C@H]2O)CO)CO)CO)CO)CO)CO)CO)CO.[K+].[Na+].O.O.O.O.[Cl-].[Cl-]
• Title of publication: Polyoxometalate, Cationic Cluster and γ-Cyclodextrin. From Primary Interactions to Supramolecular Hybrid Materials.
• Authors of publication: Moussawi, Mhamad Aly; Leclerc-Laronze, Nathalie; Floquet, Sébastien; Abramov, Pavel A.; Sokolov, Maxim Nailyevich; Cordier, Stephane; Ponchel, Anne; Monflier, Eric; Bricout, Herve; Landy, David; Haouas, Mohamed; Marrot, Jerome; Cadot, Emmanuel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 17.671 ± 0.004 Å
• b: 24.533 ± 0.005 Å
• c: 40.756 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17669 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1414
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.2362
• Weighted residual factors for all reflections included in the refinement: 0.2925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.72925 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No