Information card for entry 1565812

Structure parameters

• Formula: C32 H37 Mo12 N12 O43 P Zn4
• Calculated formula: C32 H28 Mo12 N12 O43 P Zn4
• SMILES: [Mo]123([O]4[Mo]56([O]1[Zn]17([O]8[Mo]9%10%11([Mo]%12%13%148([O]8[Mo]%15%16([O]%17[Mo]%18(O[Mo]%19%20([Mo]%21%22%23([O]%19[Zn]%194([n]4ccccc4c4[n]%19cc[nH]4)[O]4[Mo]%19%24%25([Mo]4([O]%19[Zn]4([O]%19[Mo]([O]([Mo]%19(O%22)(O%25)=O)[Zn]%19%17([O]%20%21)[n]%17ccccc%17c%17[n]%19cc[nH]%17)(O%15)(O%14)=O)([O]9%12)[n]9ccccc9c9[n]4cc[nH]9)(O%10)([O]%11P8(=[O]%24)O%18)(O6)=O)(O%23)=O)=O)(=O)O2)([O]1%16)(=O)O3)(O%13)=O)=O)(O5)=O)[n]1c([nH]cc1)c1[n]7cccc1)=O)=O.O.O.O
• Title of publication: Two isolated Zn-ε-Keggin decorated by pyridine-imidazole with excellent electrocatalytic and third-order NLO properties
• Authors of publication: Han, Ye-Min; Cheng, Wei-Wei; Cao, Jia-Peng; Yang, Mu-Xiu; Hong, Ya-Lin; Kang, Run-Kun; Xu, Yan
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2019
• Journal volume: 498
• Pages of publication: 119169
• a: 27.179 ± 0.016 Å
• b: 29.115 ± 0.014 Å
• c: 19.281 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15257 ± 13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No