Information card for entry 7100233

Structure parameters

• Formula: C8 H106 K8 Na10 O180 P4 W32 Zr4
• Calculated formula: C8 H6 K5 Na7 O169.5 P4 W32 Zr4
• SMILES: [W]1234(=O)O[W]567(=O)O[W]89(=O)(O1)[O]25P12=[O]5[W]%10%11(O6)(=O)O[W]65(O8)(=O)O[W]58(O9)(=O)O[W]9(O3)(=O)(O[W]3%12(O4)(=O)O[W](O7)(=O)(O%10)([O]23)O[W]234(=O)O[W]7%10(O%12)(=O)O[W]%12%13(O9)(=O)O[W]9%14(O8)(=O)O[W]8%15(O6)(=O)O[W]6(O%11)(=O)(O2)[O]8=P([O]%129)([O]37)[O]2[W]3(O%13)(O%10)(=[O][Zr]782([O]2[Zr]9%10%11%12(OC([C@H]2CC(=O)O9)=O)[O]8[Zr]289%13([O]%16[Zr]%17(OC(=O)[C@H]%16CC(=O)[O]%17)([O]=6)([O]=4)([O]72)[O]=3)[O]=[W]23(=[O]%10)(=O)[O]8P46=[O]7[W]8%10(O2)(=O)O[W]27(=[O]%11)(=O)O[W]7%11(=[O]%12)(=O)O[W]%12(=[O]9)(=O)(O[W]9%16(=[O]%13)(=O)O[W](O3)(=O)(O8)([O]69)O[W]368(=O)O[W]9%13(O%10)(=O)O[W]%10%17(O2)(=O)O[W]2%18(O%11)(=O)O[W]%11%19(O%12)(=O)O[W]%12(O%16)(=O)(O3)[O]6=P([O]9%10)([O]2%11)[O]23[W]6(O%17)(O%18)(O[W]3(O%13)(O8)(O[W]2(O%19)(O%12)(O6)=O)=O)=O)[O]47)([O]=%15)[O]=%14)=O)[O]15.[K+].[K+].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].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: Stereoisomerism in polyoxometalates: structural and spectroscopic studies of bis(malate)-functionalized cluster systems
• Authors of publication: X.Fang; T.M.Anderson; Y.Hou; C.L.Hill
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 13.8173 ± 0.0011 Å
• b: 14.292 ± 0.0011 Å
• c: 26.318 ± 0.002 Å
• α: 92.816 ± 0.002°
• β: 96.781 ± 0.002°
• γ: 118.451 ± 0.001°
• Cell volume: 4504.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No