Information card for entry 7006963

Structure parameters

• Common name: Compound ob193
• Formula: C54 H197 Ba1.5 N9 Na O168 W36
• Calculated formula: C32.4 Ba1.4 N7 Na1.2 O162.2 W36
• SMILES: O=[W]1234O[W]567([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](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[W]1(O[W]347([O]%13[W]%15(O[W]%17%18%19(O[W](O%10)(O%12)(=O)(=O)O[W]%10%12(O%17)([O]%19[W]%17%19%13(=O)O[W]%13%20([O]%21%19[W]%19(O%20)(O[W]%21(O%17)(O%13)(=O)O3)(=O)O[W]3%13(O%10)(O[W]%10(O%19)([O]%13[W](O%18)(O3)(O%10)(=O)O%15)(=O)O4)=O)(=O)O%12)=O)=O)(O7)(=O)O1)=O)(O%16)(=O)=O)=O)=O)(=O)O%14)=O)[O]26)=O)(O5)(O8)(=O)O%11)(O9)=O)=O)=O)=O)=O.[Ba+2].O.O.O.O.O.O.O.O.O.O.O.C1C[OH][Na]([OH2])([OH2])([OH]CC[NH+]1CCO)[OH]CC[NH+](CCO)CCO.C(CO)[NH+](CCO)CCO.O.O.O.O.O.O.C(CO)[NH+](CCO)CCO.OCC[NH+](CCO)CCO.C(CO)[NH+](CCO)CCO.OCC[NH+](CCO)CCO.O.O.O
• Title of publication: Inorganic crown: the host-guest chemistry of a high nuclearity 'Celtic-ring' isopolyoxotungstate [H12W36O120]12-.
• Authors of publication: Long, De-Liang; Brücher, Oliver; Streb, Carsten; Cronin, Leroy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 23
• Pages of publication: 2852 - 2860
• a: 27.3739 ± 0.0004 Å
• b: 35.1269 ± 0.0006 Å
• c: 20.952 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20146.6 ± 0.6 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: 0.108
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No