Information card for entry 4336091

Structure parameters

• Common name: (R,R)-bis(mu2-N,N'-bis((8-(2-naphthyl)methoxyquinolin-2-yl)methylene) -1,2-cyclohexanediamine)-di-copper(I) diperchlorate dihydrate tetra-acetonitrile solvate
• Formula: C104 H94 Cl2 Cu2 N12 O13
• Calculated formula: C104 H92 Cl2 Cu2 N12 O13
• SMILES: [C@H]12[C@@H](CCCC1)[N]1[Cu]3([N]([C@H]4[C@@H](CCCC4)[N]4[Cu]5([N]2=Cc2ccc6cccc(OCc7cc8ccccc8cc7)c6[n]52)[n]2c(C=4)ccc4cccc(OCc5cc6ccccc6cc5)c24)=Cc2[n]3c3c(cc2)cccc3OCc2cc3ccccc3cc2)[n]2c(C=1)ccc1cccc(OCc3cc4ccccc4cc3)c21.N#CC.N#CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.N#CC.N#CC
• Title of publication: Dicopper Double-Strand Helicates Held Together by Additional π-π Interactions
• Authors of publication: Massimo Boiocchi; Valentina Brega; Carlo Ciarrocchi; Luigi Fabbrizzi; Piersandro Pallavicini
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10643 - 10652
• a: 14.007 ± 0.004 Å
• b: 14.007 ± 0.004 Å
• c: 40.837 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6939 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 172
• Hermann-Mauguin space group symbol: P 64
• Hall space group symbol: P 64
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No