Information card for entry 4516211

Structure parameters

• Formula: C6 H9 K3 Mo8 O399 P12 Ta18 W90
• Calculated formula: C6 H9 K3 Mo8 O399 P12 Ta18 W90
• SMILES: C1(C)=[O][Mo]234(O[Ta]567O[W]89%10(O[W]%11(=O)(O[W]%12%13(O[W]%14(O[W]%15%16%17([O]=P%18%19O[W]%20%21(=O)(O[W]%22%23(O%11)(O[Ta]%11%24%25(O[W]%26(O[W]%27(=O)(O[W]%28(O[W](O[W](O[W](O%28)(OO%16)=O)(O[W](=O)(O%13)O%14)(=O)(O%18)O%21)(=O)(O%20)(O%19)O%26)(=O)O%17)O[W](=O)(O8)(O[Ta](O%24)(O%27)(O7)O[Mo]78%13(=O)O[Ta]%14%16%17O[W]%18%19(=O)O[W]%20%21%24(O[Ta]%26%27%28(O[Mo]%29%30([O]=C(C)O[Mo]%31(O[Ta]%32%33%34O[Ta]%35%36%37%38O[Ta]%39(O[W]%40%41(=O)O[W]%42%43(O[W]%44%45(O[W]%46%47(O[W]%48%49([O]=P%50%51O[W]%52(O[W]%53(O[W]%54(O[W]%55%56(O[W]%57(O[W](O[W](=O)(O%45)(O%42)O[W](O%57)(O%50)(O%46)(=O)O%54)(O%41)(O%39)(=O)[O]=P(O[W](O%52)(O%33)(=O)(O%40)O[W](O%32)(O%53)(O%55)=O)(O%36)O%56)(=O)O%38)(O%35)=O)(=O)O%47)(=O)(O%51)O%49)(=O)(O%48)O%43)(=O)O%44)=O)=O)=O)(O%34)O[Mo](O[Ta]%32%33%34%35[O]=P%36%38O[W]%39%40%41(O[W]%42%43(O[Ta]%44(O[Mo](=O)(O3)(O4)(O1)O[Ta]134O[Ta]%45%46(O[Mo](=O)(O%37)(=O)(O[Ta]%37(O[W]%47(O[W]%48(O[W]%49%50%51(=O)O[W]%52%53(O[W]%54%55(O[W]%56%57([O]=P%58(O[W](O%54)(O[W](O[W]%54(O[W](=O)(O%32)(O%42)O[W](=O)(O[W](O%56)(O%50)(=O)O%54)(O%48)O%33)(=O)O%57)(=O)(O%55)(O%58)O%43)(=O)(O[W](O%47)(=O)(O%49)O%53)O%41)O%51)(=O)O%52)=O)=O)(=O)(O%37)O%38)(O%39)=O)(O%34)O%44)=O)O[W]%32%33%34(O[W]%37%38(O[W]%39%41%42(O[W]%43%44%47(O[W]%48(O[Ta](O1)(O%37)([O]=P1(O[W]%37%49(O[W](O%32)(O[W]%32%50%51(O[W]%52(=O)(O[W]%53(O[W](O%44)(O[W](O%37)(O%53)(O%50)=O)(=O)O[W](O%49)(=O)(O1)(O4)O%48)([O]=P(O%41)(O%32)O%47)(=O)O[W](O%39)(O%43)(=O)O%52)O[W](O%33)(=O)(O%42)O%51)=O)(O%45)=O)(O3)=O)O%34)(O%31)O%46)(=O)O%38)=O)=O)=O)=O)(O%40)O%35)(=O)O%36)=O)(=O)(O7)([O]=C(C)O8)O%13)(O%29)(O%30)=O)(=O)O[Ta]134O[Ta]78%13(O[Ta]%29(O[Mo](=O)(=O)(=O)(O%11)O[Ta]%11(O%26)(O[W]%26%30%31(=O)O[W]%32%33%34(O[W]%35%36(O[W]%37%38(=O)O[W]%39%40(O%35)(O[W]%35%41(O[W](O[W](O[W](O%32)(O%35)(=O)(O%36)[O]=P(O[W](O%40)(O[W](=O)(O[W](O%33)(=O)(O[W](O%14)(=O)(O%18)O%30)O%38)(O%37)O%19)(O%24)(O%41)=O)(O%39)O%34)(O%26)(=O)([O]=P(O%27)(O%21)O%31)O%11)(O%20)(O%28)=O)=O)=O)=O)=O)O%17)(O3)O[W]3%11(O[W]%14%17(=O)(O[W]%18(=O)(O[W]%19%20(O[W]%21(=O)(O%17)[O]=P%17%24O[W]%26(=O)(O%21)(O[W]%21%27(O[W]%28(O[W]%30(O[W]%31(O[W](O[W](=O)(O7)([O]=P(O%14)(O8)O%28)(O%18)O%30)(O%19)(=O)O[W](=O)(O%20)O[W](O%21)(O%31)(O[W]7(=O)(O%17)(OO7)O%26)=O)(O%24)(=O)O%27)(=O)O4)(=O)(O1)O3)=O)O%11)=O)O%13)O%29)=O)O2)O%16)=O)O%15)([O]=P(O%25)(O%22)O%10)(=O)O%23)O5)=O)O%12)=O)(O9)=O)=O)O6)=O)=O.[K+].[K+].O.[K+].O.O
• Title of publication: A Giant Mo/Ta/W Ternary Mixed-Addenda Polyoxometalate with Efficient Photocatalytic Activity for Primary Amines Coupling.
• Authors of publication: Li, Shujun; Li, Gang; Ji, Panpan; Zhang, Jiangwei; Liu, Shuxia; Zhang, Jie; Chen, Xuenian
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• a: 39.8886 ± 0.0007 Å
• b: 24.9746 ± 0.0003 Å
• c: 57.2531 ± 0.0012 Å
• α: 90°
• β: 107.529 ± 0.002°
• γ: 90°
• Cell volume: 54387.2 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1318
• Residual factor for significantly intense reflections: 0.1036
• Weighted residual factors for significantly intense reflections: 0.1997
• Weighted residual factors for all reflections included in the refinement: 0.2525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.6229 Å
• Diffraction radiation type: SynchrotronradiationX-ray
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No