Information card for entry 7044330

Structure parameters

• Formula: C60 H64 Cu3 N10 O74 P2 W18
• Calculated formula: C60 H40 Cu3 N10 O74 P2 W18
• SMILES: [W]1234(O[W]567(O[W]89%10(O[W]%11%12(O[W]%13%14%15(O[W]%16%17([O]%18%19[W]%20%21(O[W]%22%23(O[W]%24%25([O]([W](O[W]%26%27(O5)([O]5[W]%28(O[W]%29%30(O[W]%31(O%13)([O]%29=P5([O]26)[O]25[W]6(O[W]2(O%26)(=O)(O[W]5(O%30)(O%28)(=O)O6)O7)(O1)(O%31)=O)(O4)=O)(O%22)=O)(O%27)(O%25)=O)=O)(O[W]%18(O%20)(O%10)(O%16)=O)(O%24)(O9)=O)=P%19([O]8%11)[O]%15%23)(O%21)=O)(O%14)=O)(O%17)=O)(O%12)=O)=O)(O3)=O)=O)=O)=O.[Cu]12([n]3cccc4c3c3[n]2cccc3cc4)([n]2c3c(ccc2)ccc2c3[n]1ccc2)[OH2].[Cu]1([n]2c3c4[n]1cccc4ccc3ccc2)([OH2])([OH2])[OH2].[Cu]12([n]3c4c5[n]1cccc5ccc4ccc3)[n]1cccc3c1c1[n]2cccc1cc3.O.O.O.O.O.O.O.O
• Title of publication: A series of organic-inorganic hybrid compounds formed by [P2W18O62]6- and several types of transition metal complexes
• Authors of publication: Cui, Xiaobing; Lv, Ying; xiao, lina; hao, xiangrong; Xu, Ji-Qing
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 25.005 ± 0.005 Å
• b: 16.962 ± 0.003 Å
• c: 24.923 ± 0.005 Å
• α: 90°
• β: 100.7 ± 0.03°
• γ: 90°
• Cell volume: 10387 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No