Information card for entry 7123756

Structure parameters

• Formula: C44 H142 Fe10 N28 Na4 O169 P4 W32
• Calculated formula: C44 H60 Fe10 N28 Na4 O169 P4 W32
• SMILES: [W]1234(O[W]567(O[W]89%10(O[W]%11%12(O[W]%13%14(=O)(O1)O[W]1%15%16(O[W]%17%18(O[W]%19%20(O[W]%21%22%23([O]%24%25[W](O%22)(O9)(=O)(O[W]9%22%24(=[O][Fe]%24%26%27([O]=[W]%28%29%30%31=[O][Fe]%32%33%34%35[O]=[W]%36%37%38%39=[O][Fe]%40%41%42%43[O]=[W]%44%45(=[O]%24)(=[O][Fe]%24%46([O]=[W]%47%48%49(O[W]%50%51%52([O]%53%54[W]%55(O%51)(O[W]%51%56(O[W]%57%58(O[W]%59%60%61(=O)O[W]%62%63(O[W]%64(O%51)(O[W](O[W]%51%65(O[W]%66%67(O[W](O%28)(O%47)(=[O][Fe]%28%47%68%69([O]=C(N[N]%69=C(c%69[n]%68c(C(=[N]%47NC(=[O]%28)N)C)ccc%69)C)N)[OH2])(O%51)[O]%31=P([O]%60%66[W](O%67)(O%30)(=[O]%35)(=[O][Fe]([O]=%22)([OH2])([OH2])([OH2])[OH2])O%61)([O]%33%57)[O]%63%65)(O%59)=O)(O%62)=O)(O%50)(O%48)(=O)[O]%64=P%54([O]%46%49)[O]%39%56)(=O)O%55)(=O)O%58)(=O)=[O]%34)(O%37)=O)(=O)O[W]%53(O%38)(=[O]%24)(=[O][Fe]([O]=[W]([O]%13%15=P([O]%11%44)([O]3%18)[O]%43[W](=[O]%40)(O1)(O[W]1(O[W](=[O]%26)(O9)(=[O]%41)([O]1=P%25([O]%10%27)[O]6%20)=[O]%32)(O%21)(=O)O%19)(=[O][Fe]1369([O]=C(N[N]9=C(c9[n]6c(C(=[N]3NC(=[O]1)N)C)ccc9)C)N)[OH2])O%17)(O%16)(=[O]%42)(O%45)O%14)([OH2])([OH2])([OH2])[OH2])O%52)=O)=O)([O]=%36)[O]=%29)O%12)[O]=8)O%23)O7)=O)(O5)=O)(O2)=O)=O)(=O)O4)=O)=O)=O.[Fe]1234([O]=C(N[N]4=C(c4cccc([n]34)C(C)=[N]2NC(=[O]1)N)C)N)(=O)=O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Fe]1234([O]=C(N[N]4=C(c4cccc([n]34)C(C)=[N]2NC(=[O]1)N)C)N)(=O)=O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A novel polyoxometalate-based huge cluster Fe10P4W32 exhibiting prominent electrocatalytic activity for oxygen evolution reaction and third-order NLO properties
• Authors of publication: Jiang, Wei; Liu, Xiaomei; Liu, Lian; Shi, Jie; Cao, Jiapeng; Luo, Ximing; You, Wansheng; Xu, Yan
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 14.2296 ± 0.0013 Å
• b: 15.8958 ± 0.0014 Å
• c: 23.381 ± 0.002 Å
• α: 75.199 ± 0.001°
• β: 87.381 ± 0.001°
• γ: 68.625 ± 0.001°
• Cell volume: 4754.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No