Information card for entry 4116616

Structure parameters

• Formula: H96 N12 O134 P5 W30 Y
• Calculated formula: O146 P5 W30 Y
• SMILES: [W]1234([O]5[W]67(O2)(=O)O[W]289([O]%10[W]%11(O1)(=O)(O[W]1%12%13([O]%14[W]%15(O%12)(O2)(=O)O[W]2%12%16([O]%17[W]%18(O1)(=O)(O[W]1%19%20([O]%21[W]%22(O%19)(O%12)(=O)O[W]%12%19%23([O]%24[W]%25(O1)(=O)(O[W]1%26%27([O]%28[W]%29(O%26)(O%19)(=O)O[W]%19%26%30([O]%31[W]%32(O1)(=O)(O[W]1%33%34([O]%35[W]%36(O%33)(O%26)(=O)O[W]%26%33([O]%37[W](O1)(=O)(O4)(O%26)O[W]14([O]%26P%35%37=[O][W]%35(O%36)(O%33)(O[W]%33([O]=P%28%31[O]%28[W]%31(O%27)(O%32)([O]%27[W]%32([O]%36P%21%24=[O][W](O%22)(O%23)(O[W]%21([O]=P%14%17[O]%14[W]%17(O%13)(O%18)([O]%13[W]%18([O](P5%10=[O][W](O6)(O9)(=O)(O%21)O%35)[Y]%26%28%27%36%14%13([OH2])([O]%32%17)([O]1%31)[O]4%18)(O3)(O%11)=O)=O)(O%15)(O%16)=O)(=O)O%33)(O%20)(O%25)=O)=O)(O%29)(O%30)=O)=O)(O%34)=O)(=O)O7)=O)O%19)=O)=O)O%12)=O)=O)O2)=O)=O)O8)=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: Slow Proton Exchange in Aqueous Solution. Consequences of Protonation and Hydration within the Central Cavity of Preyssler Anion Derivatives, [|M(H2O)|@P5W30O110]n-
• Authors of publication: Kee-Chan Kim; Michael T. Pope; Gennaro J. Gama; Michael H. Dickman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 11164 - 11170
• a: 17.5255 ± 0.0001 Å
• b: 21.0554 ± 0.0002 Å
• c: 35.5201 ± 0.0003 Å
• α: 90°
• β: 104.142 ± 0.001°
• γ: 90°
• Cell volume: 12709.9 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No