Information card for entry 7044700

Structure parameters

• Formula: C12 H24 Cu6 Mo24 N24 O80 P2
• Calculated formula: C12 H18 Cu6 Mo24 N24 O80 P2
• SMILES: c1[n]2n(c(n1)N)[Cu][n]1cnc(n1[Cu][n]1cnc(n1[Cu][n]1cnc(n1[Cu][n]1cnc(n1[Cu][n]1cnc(n1[Cu]2)N)N)N)N)N.O=[Mo]1234O[Mo]567(=O)O[Mo]89(=O)(O1)O[Mo]1%10%11(=O)O[Mo]%12%13(O[Mo]%14%15(O2)(=O)O[Mo]2%16(O[Mo]%17%18(O5)(=O)O[Mo]5(O1)(O[Mo]1%19(O%17)(=O)O[Mo]%17(O%14)(=O)(O[Mo](O%10)(=O)(O1)([O]%19%17=P([O]7%16%18)([O]9%115)[O]4%13%15)O%12)O2)(=O)O8)(=O)O6)(=O)O3.O=[Mo]1234O[Mo]567(=O)O[Mo]89(=O)(O1)O[Mo]1%10%11(=O)O[Mo]%12%13(O[Mo]%14%15(O2)(=O)O[Mo]2%16(O[Mo]%17%18(O5)(=O)O[Mo]5(O1)(O[Mo]1%19(O%17)(=O)O[Mo]%17(O%14)(=O)(O[Mo](O%10)(=O)(O1)([O]%19%17=P([O]7%16%18)([O]9%115)[O]4%13%15)O%12)O2)(=O)O8)(=O)O6)(=O)O3
• Title of publication: Hybrid compounds assembled from copper-triazole complex and polyoxometalate acid as advanced catalysts for olefins oxidation with oxygen
• Authors of publication: Jia, Mingjun; Song, Xiaojing; Yan, Yan; Wang, Yanning; Hu, Dianwen; Xiao, Lina; Yu, Jie-hui; Zhang, Wenxiang
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• a: 17.6135 ± 0.0003 Å
• b: 17.6135 ± 0.0003 Å
• c: 23.0663 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6197.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No