Information card for entry 4116615

Structure parameters

• Formula: H112 N14 Na O138.5 P5 W30
• Calculated formula: Na O152.5 P5 W30
• 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)(O8)(=O)O[W]8%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](O%27)(O%32)(O[W]%27([O]%31P%21%24=[O][W](O%22)(O%23)(O[W]%21([O]=P%14%17[O]%14[W](O%13)(O%18)(O[W]([O](P5%10=[O][W](O6)(O9)(=O)(O%21)O%35)[Na]%26%28%31%14[OH2])(O3)(O%11)(=O)O4)(=O)O%27)(O%15)(O%16)=O)(=O)O%33)(O%20)(O%25)=O)(=O)O1)(O%29)(O%30)=O)=O)(O%34)=O)(=O)O7)=O)O%19)=O)=O)O%12)=O)=O)O8)=O)=O)O2)=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.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: 17.464 ± 0.004 Å
• b: 17.766 ± 0.003 Å
• c: 23.51 ± 0.003 Å
• α: 97.351 ± 0.011°
• β: 98.298 ± 0.008°
• γ: 112.133 ± 0.018°
• Cell volume: 6552 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No