Information card for entry 7036151

Structure parameters

• Formula: C81 H98 B2 Cu3 F14 N15 O13 P
• Calculated formula: C81 H98 B2 Cu3 F14 N15 O13 P
• SMILES: [Cu]123(Oc4c(cc(cc4C[NH+]4CCN(Cc5c6O[Cu]7(Oc8c(cc(cc8C[NH+]8CCN(Cc9c%10O[Cu]%11(Oc%12c(cc(cc%12CN%12CC[NH+](Cc%13c(O1)c(cc(c%13)C)C=[N]3O)CC%12)C)C=[N]%11O)([n]1ccccc1)[N](O)=Cc%10cc(c9)C)CC8)C)C=[N]7O)([n]1ccccc1)[N](O)=Cc6cc(c5)C)CC4)C)C=[N]2O)[n]1ccccc1.[P](F)(F)(F)(F)(F)[F-].[B](F)(F)(F)[F-].O.[B](F)(F)(F)[F-]
• Title of publication: Piperazine linked salicylaldoxime and salicylaldimine-based dicopper(ii) receptors for anions.
• Authors of publication: De Silva, D Nirosha T; Jameson, Geoffrey B.; Pannu, Ajay Pal Singh; Pouhet, Raphëlle; Wenzel, Marco; Plieger, Paul G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 36
• Pages of publication: 15949 - 15959
• a: 17.433 ± 0.005 Å
• b: 28.692 ± 0.004 Å
• c: 18.949 ± 0.003 Å
• α: 90°
• β: 90.051 ± 0.005°
• γ: 90°
• Cell volume: 9478 ± 3 ų
• Cell temperature: 163 K
• Ambient diffraction temperature: 163 K
• Number of distinct elements: 8
• 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: 0.1003
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.253
• Weighted residual factors for all reflections included in the refinement: 0.27
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No