Information card for entry 7705446

Structure parameters

• Formula: C52 H49 Mo12 N10 O44 P Zn5
• Calculated formula: C52 H49 Mo12 N10 O44 P Zn5
• SMILES: [Mo]12345([Mo]6789([O]1[Zn]1%10([n]%11c(c%12[n]%10cccc%12)cccc%11)[O]%10[Mo]%11%12%13%14([Mo]%15%10([O]%11[Zn]%10%11([n]%16c(c%17[n]%11cccc%17)cccc%16)[O]%11[Mo]([O]%16[Mo]%17%11(=O)O[Mo]%11%18%19([Mo]%20([O]%11[Zn]%16([O]27)[O]2[Zn]7%11([O]=C2C)([n]2ccccc2c2[n]7cccc2)[n]2ccccc2c2[n]%11cccc2)([O]%18[Zn]27([n]%11ccccc%11c%11[n]7cccc%11)[O]7[Mo]%11([Mo]7([O]%10%11)(O%19)(=O)O%17)([OH]%13)(O[Mo]7([O]1[Mo](O8)([O]27)(=O)O%20)(O%14)=O)=O)([OH]9)=O)([O]=P(O%12)(O6)O5)=O)(O%15)(O4)=O)(O3)=O)=O)=O)=O.O.O
• Title of publication: Two new isolated Zn-ε-Keggin clusters modified by conjugated organic ligands with decent electrocatalytic and third-order NLO properties.
• Authors of publication: Liu, Xiao-Mei; Meng, Fan-Qiong; Cheng, Wei-Wei; Cao, Jia-Peng; Wang, Ji-Lei; Zang, Ting-Ting; Ping, Qing-Dong; Xie, Hui; Xu, Yan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 40
• Pages of publication: 14251 - 14257
• a: 15.226 ± 0.006 Å
• b: 15.524 ± 0.006 Å
• c: 18.576 ± 0.007 Å
• α: 78.388 ± 0.005°
• β: 75.246 ± 0.004°
• γ: 68.275 ± 0.004°
• Cell volume: 3916 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No