Information card for entry 7056595

Structure parameters

• Formula: C28 H27 Mo12 N8 O40 P
• Calculated formula: C28 H27 Mo12 N8 O40 P
• SMILES: [nH]1cnc2c1cccc2.[Mo]1234([O]56[Mo]78(O[Mo]95(O[Mo]5%10%11([O]%12%13[Mo]%14(O[Mo]%15%12(O[Mo]%12%16%17([O]%18%19[Mo](O%16)(O[Mo]%18(O%12)(O%14)(=O)O3)(O7)(O[Mo]37([O]%12([Mo](O%15)(O3)(O[Mo]%12(O9)(O%11)(O7)=O)(=O)O%17)=P6%13%19)(O8)=O)=O)=O)(O5)=O)(O2)(O%10)=O)=O)(=O)O4)(=O)O1)=O.[nH]1c2c([nH+]c1)cccc2.[nH]1c[nH+]c2c1cccc2.[nH]1c2ccccc2[nH+]c1
• Title of publication: Synthesis and photo-/electro-catalytic properties of Keggin polyoxometalate inorganic-organic hybrid layers based on d10 metal and rigid benzo-diazole/-triazole ligands
• Authors of publication: Cao, Yue; Lv, Jinghua; Yu, Kai; Wang, Chunmei; Su, Zhanhua; Wang, Lu; Zhou, Baibin
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 12.409 ± 0.0008 Å
• b: 14.8977 ± 0.001 Å
• c: 17.3674 ± 0.0011 Å
• α: 65.948 ± 0.001°
• β: 80.814 ± 0.001°
• γ: 69.922 ± 0.001°
• Cell volume: 2753 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No