Information card for entry 7019809

Structure parameters

• Formula: C132 H303 Fe2 N10 Na O112 P4 W30
• Calculated formula: C77.5 Fe2 N6.2 O112 P4 W30
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O1[W]234(O[W]567([O]89P%10%11=[O]2[W]2%12(O[W]%139(O[W]9%14([O]%10[W]%10%15(O[W]%16%17%18(O[W]%19%20%21(O[W]%22([O]%11[W]1(O[W]1%11(O[W]%23%24([O]%25P(=[O]%17[W](O9)(=O)(O%18)(O[W]%25(O%12)(O%23)(=O)=O)=O)([O]9[Fe]%12%17([O]=%16)([O]=%20)[O]%16P%18%20=[O]%23[W]%25%26%27(O[W]%28%29(O[W]%30%31%32([O]%33P%34%35=[O]%36[W]%37%38%39(O[W]%40%41([O]%18[W]%18(O[W]%23(O[W]%23%42%43([O]%34[W](O%26)(O[W]%26%34([O]%44%35[W](O%23)(O[W]%36(O%18)(O%42)(O%39)=O)(O[W]%44(O%38)(O[W]%33(O%37)(O[W](O%40)(=[O]%12)(=O)(O%28)[O]%20%29)(O%30)=O)(O%34)=O)(O%26)=O)(O%31)=O)(O%32)(O%43)=O)=O)(=O)(=O)O%27)(O%41)(=O)=O)(=[O]%17)=O)=O)=O)(=[O][Fe]9%16([O]=1)([O]=%25)[O]=%24)=O)=O)[O]%21%11)(O4)=O)(=O)O%19)(O%22)(O5)=O)(O[W]8(O%10)(O%13)(O7)=O)(O%15)=O)=O)=O)(O%14)=O)(O2)=O)(O6)=O)(O3)=O)=O)=O.C(CCC)[N+](CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Organic-soluble lacunary {M(2)(P(2)W(15))(2)} polyoxometalate sandwiches showing a previously unseen αββα isomerism.
• Authors of publication: Gabb, David; Pradeep, Chullikkattil P.; Miras, Haralampos N.; Mitchell, Scott G.; Long, De-Liang; Cronin, Leroy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 33
• Pages of publication: 10000 - 10005
• a: 47.3357 ± 0.0016 Å
• b: 17.9304 ± 0.0006 Å
• c: 38.5281 ± 0.0011 Å
• α: 90°
• β: 114.472 ± 0.002°
• γ: 90°
• Cell volume: 29762.9 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1368
• Residual factor for significantly intense reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.3115
• Weighted residual factors for all reflections included in the refinement: 0.3387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No