Information card for entry 7029561

Structure parameters

• Formula: C54 H67 Br2 Cu2 N4 O4.5
• Calculated formula: C54 H67 Br2 Cu2 N4 O4.5
• SMILES: Br[Cu]123[O]=C4C(=[O][Cu]5(Br)(O4)[n]4c(cccc4c4c(cc(cc4C(C)C)C(C)C)C(C)C)C=[N]5Cc4ccc(cc4)C[N]2=Cc2[n]3c(ccc2)c2c(cc(cc2C(C)C)C(C)C)C(C)C)O1.O(CC)CC
• Title of publication: Recyclable chemosensor for oxalate based on bimetallic complexes of a dinucleating bis(iminopyridine) ligand.
• Authors of publication: Beattie, J. W.; White, D. S.; Bheemaraju, A.; Martin, P. D.; Groysman, S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 21
• Pages of publication: 7979 - 7986
• a: 12.8703 ± 0.0006 Å
• b: 17.2304 ± 0.0008 Å
• c: 25.5224 ± 0.0012 Å
• α: 108.311 ± 0.002°
• β: 102.265 ± 0.002°
• γ: 91.872 ± 0.002°
• Cell volume: 5220.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No