Information card for entry 7109897

Structure parameters

• Formula: C42 H120 I N7 Na O85 W18
• Calculated formula: C22.6 H51.9 I N4 Na2 O81.1 W18
• SMILES: [I]12[O]3[W]456(=O)O[W]789(=O)O[W]%10%11%12(=O)O[W]%13(=O)(O7)(O[W]7%14%15(=O)O[W]%16(=O)(O%10)(O[W]3(=O)(O%11)(O4)O[W]34%10(=O)O[W]%11(=O)(O6)(O[W]6%17%18(O[W]%19(O[W]%20%21%22(O[W]%23(=O)(O%11)(O%17)O[W](=O)(O4)(O[W]4(=O)(O%16)(O3)O[W](O%19)(=O)(O%14)(O%20)O4)(O%21)[O]%22%23)=O)(O[W]3(O[W](=O)(O8)(O5)(O6)[O]23)(=O)(O%13)O7)(=O)O%18)=O)O%10)[O]1%15)[O]9%12.C(CO)N(CCO)CCO.C(CO)N(CCO)CCO.N(CCO)(CCO)CCO.[Na+].O.N(CCO)(CCO)CCO.O.O.[Na+].O.O.O.O
• Title of publication: A redox-triggered structural rearrangement in an iodate-templated polyoxotungstate cluster cage
• Authors of publication: De-Liang Long; Jun Yan; Andreu Ruiz de la Oliva; Christoph Busche; Haralampos N. Miras; R. John Errington; Leroy Cronin
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 9731
• a: 14.1743 ± 0.0003 Å
• b: 18.6898 ± 0.0004 Å
• c: 21.2836 ± 0.0005 Å
• α: 89.751 ± 0.002°
• β: 87.32 ± 0.002°
• γ: 70.905 ± 0.002°
• Cell volume: 5321.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0858
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No