Information card for entry 7056505

Structure parameters

• Common name: 2
• Chemical name: 2
• Formula: C96 H114 Cu2 N32 O137 P4 W36
• Calculated formula: C96 H80 Cu2 N32 O128 P4 W36
• SMILES: c1[n](ccn1c1ccc(cc1)n1c[n](cc1)[Cu]([n]1ccn(c1)c1ccc(n2cncc2)cc1)([n]1ccn(c1)c1ccc(n2ccnc2)cc1)([O]=[W]1234O[W]567(=O)O[W]89(O[W]%10%11%12(O[W]%13%14%15(O[W]%16%17%18(O[W]%19(O%10)(O9)([O]9=P%10([O]478)[O]%12[W]4(O[W]78(=O)(O[W]%12%20%21(O[W]%22(O4)(=O)(O6)O[W]4(O2)(=O)(O[W]26(O%20)([O]%21=P%20([O]%16[W](O[W]9(O1)(=O)(O%19)O4)(=O)(O[W]14(O[W]9(O%12)(O8)(=O)[O]%201[W](O%15)(O%17)(=O)(O9)O4)(=O)O2)(O%18)O6)[O]%137)=O)[O]%10%22)=O)O%14)(=O)(O%11)O5)=O)=O)=O)=O)(O3)=O)([OH2])[OH2])[Cu]([n]1ccn(c1)c1ccc(n2cncc2)cc1)([n]1ccn(c1)c1ccc(n2ccnc2)cc1)([O]=[W]1234O[W]567(=O)O[W]89(O[W]%10%11%12(O[W]%13%14%15(O[W]%16%17%18(O[W]%19(O%10)(O9)([O]9=P%10([O]478)[O]%12[W]4(O[W]78(O[W]%12%20%21(O[W]%22(O4)(=O)(O6)O[W]4(O2)(=O)(O[W]26(O%20)([O]%21=P%20([O]%16[W](O[W]9(O1)(=O)(O%19)O4)(=O)(O[W]14(O[W]9(O%12)(O8)([O]%201[W](O%15)(O%17)(=O)(O9)O4)=O)(=O)O2)(O%18)O6)[O]%137)=O)[O]%10%22)=O)(O%14)=O)(=O)(O%11)O5)=O)=O)=O)=O)(O3)=O)([OH2])[OH2].c1cncn1c1ccc(cc1)n1ccnc1.c1cn(cn1)c1ccc(cc1)n1cncc1.c1cn(cn1)c1ccc(cc1)n1cncc1
• Title of publication: Self-assembly of polyoxometalate-based hybrid aggregates: from monomer to dimer via changing pH value of reaction systems
• Authors of publication: Li, Shaobin; Zhang, Li; Chai, Dong Feng; Pang, Haijun; Ma, Huiyuan
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 10148 - 10154
• a: 14.902 ± 0.005 Å
• b: 22.953 ± 0.005 Å
• c: 28.479 ± 0.005 Å
• α: 90 ± 0.005°
• β: 99.402 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 9610 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No