Information card for entry 4113120

Structure parameters

• Common name: Compound DL098
• Formula: C54 H198 K N9 Na2 O168 W36
• Calculated formula: C51 H115.5 K N8.5 Na2 O167.8 W36
• SMILES: [K+].O.O.O.O=[W]1234O[W]567(=O)[O]1[W]1(O5)(O3)(=O)O[W]35(O6)(=O)O[W]689(O[W]%10%11(O7)(O[W]7%12(O2)([O]%11[W]2%11([O]36[W](O[W]36(O1)(O[W](O4)(=O)(O7)(O[W]1(O3)(=O)(=O)O[W]347(=O)O[W]%13%14(O1)([O]7[W]17%15(=O)O[W]%16%17([O]%18%15[W]%15%19(O%17)(O[W]%18(O1)(O%16)(=O)O[W]1%16%17([O]7[W](O[W]7(=O)(=O)(O[W]%18%20%21(O[W]%22%23%24(O[W](O%10)(O%12)(=O)(=O)O[W]%10%12(O%22)([O]%24[W]%22%24%25(=O)O[W]%26%27([O]%28%25[W]%25%29(O%27)(O[W]%28(O%22)(O%26)(=O)O[W]([O]%18%24)(O[W]%18%22(O%29)(O[W]%24(O%10)(O%25)(=O)O[W](O%23)([O]%18%24)(O%22)(=O)O%20)=O)(=O)(O7)O%21)=O)(=O)O%12)=O)=O)=O)O%16)(=O)(O4)(O[W]47(O3)(O[W]3(O%13)(O%15)(O[W](O%19)([O]43)(=O)(O7)O1)=O)=O)O%17)=O)=O)(=O)O%14)=O)[O]26)=O)(O5)(O8)(=O)O%11)(O9)=O)=O)=O)=O.[Na+].O.O.OCC[NH+](CCO)CCO.OCC[NH+](CCO)CCO.C(CO)[NH+](CCO)CCO.C([NH+](CCO)CCO)CO.C(CO)[NH+](CCO)CCO.OCC[NH+](CCO)CCO.O.O.O.O.O.O.OCC[NH+](CCO)CCO.[Na+].OCC[NH+](CCO)CCO.OCC[NH+](CCO)CCO.O.O.O.O.O.O.O.O.O.O
• Title of publication: A High-Nuclearity "Celtic-Ring" Isopolyoxotungstate, [H12W36O120]12-, That Captures Trace Potassium Ions
• Authors of publication: De-Liang Long; Hamera Abbas; Paul Kögerler; Leroy Cronin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 13880 - 13881
• a: 27.6536 ± 0.0012 Å
• b: 35.0945 ± 0.0013 Å
• c: 20.6 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19992.1 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.1475
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No