Information card for entry 7201870

Structure parameters

• Formula: C96 H68 Cu10 Ge2 N16 O70 W18
• Calculated formula: C96 H64 Cu10 Ge2 N16 O70 W18
• SMILES: c12c3c4c(cc1)ccc[n]4[Cu]14([O]5[W]678(=[O][Cu]9%10([n]%11cccc%12c%11c%11[n]9cccc%11cc%12)[n]9cccc%11c9c9[n]%10cccc9cc%11)O[W]9%10%11(=O)O[W]%12%13%14(O[W]%15%16(=O)(O6)O[W]6%17([O]%12%16[Ge]%12%16[O]79[W]79(=O)([O]%11[Cu]%11%18%19([n]%20c%21c%22[n]%11cccc%22ccc%21ccc%20)[O]%10[W]%10%11(=O)(O%13)O[W]%13%20(=O)(O6)O[W](=O)([O]%18%10)([O]7%19)([O]67[Cu]%10%18%19([O]%21%12[Cu]%12%22%235[O]9[Cu]596[O]6[W]%24%25%26(=O)O[W]%27%28%29(=O)O[W]%30%31%32(=O)[O]%33[W]%34%35(=O)(O%27)O[W]%27%36(=O)(O[W](=O)(O%28)(O%25)(=[O]5)[O]%26%29[Ge]5([O]%25%32[W]%26%28(=O)([O]%30[Cu]%29%30%33([n]%32c%33c%37[n]%29cccc%37ccc%33ccc%32)[O]%34[W](=O)(O%27)([O]%26%30)([O]4%22[Cu]%21([O]1%15)([O]%10%28)[O]=%17)[O]%35%365)O[W]%25(=[O][Cu]14([n]5cccc%10c5c5[n]1cccc5cc%10)[n]1cccc5c1c1[n]4cccc1cc5)(O%31)(O%24)[O]%18[Cu]176[n]4cccc5c4c4c(cc5)ccc[n]14)[O]%19%239)=[O]%12)O%13)[O]%16%11%20)O8)(=O)O%14)=O)[n]3ccc2.O.O
• Title of publication: Novel hexanuclear copper(ii)-substituted dimeric tungstogermanates
• Authors of publication: Wang, Jingping; Du, Juan; Niu, Jingyang
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 972
• a: 16.3328 ± 0.0018 Å
• b: 20.719 ± 0.002 Å
• c: 18.566 ± 0.002 Å
• α: 90°
• β: 92.293 ± 0.002°
• γ: 90°
• Cell volume: 6277.7 ± 1.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No