Information card for entry 7056504

Structure parameters

• Common name: 1
• Chemical name: 1
• Formula: C48 H56 Cu N16 O68 P2 W18
• Calculated formula: C48 H40 Cu N16 O64 P2 W18
• SMILES: O.O.[Cu](O[W]1234O[W]567(O[W]89%10(=O)O[W]%11%12(=O)(O5)[O]68=P56[O]8[W]%13%14(O%12)(O[W]%128(O9)(=O)O[W](O%10)(O1)(=O)([O]25)O[W]125(=O)[O]8[W]9(O3)(=O)(O1)O[W]13%10(O[W]%15(O7)([O]6[W](O%11)(O%14)(=O)(O[W]67(O[W]%11%14(O%13)(O[W]%13(O%12)(O5)(=O)[O]%11=P8([O]17)[O]15[W]7(O9)(O[W]1(O%14)(O6)(=O)O[W]5(O2)(O%13)(=O)O7)(=O)O3)=O)(=O)O%10)O%15)(=O)O4)=O)=O)=O)([n]1ccn(c1)c1ccc(n2ccnc2)cc1)([n]1ccn(c1)c1ccc(n2ccnc2)cc1)[n]1ccn(c1)c1ccc(n2cncc2)cc1.n1ccn(c1)c1ccc(n2ccnc2)cc1
• 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: 14.759 ± 0.005 Å
• b: 15.355 ± 0.005 Å
• c: 23.09 ± 0.005 Å
• α: 83.404 ± 0.005°
• β: 84.68 ± 0.005°
• γ: 69.636 ± 0.005°
• Cell volume: 4865 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0625
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No