Information card for entry 7212997

Structure parameters

• Formula: C53 H37 Cl3 Cu2 N4 O6
• Calculated formula: C54 H36 Cl6 Cu2 N4 O6
• SMILES: c12ccccc1C=[N]1c3ccc(cc3)Oc3ccc([N]4[Cu]5([N](=Cc6c(cccc6)O5)c5ccc(Oc6ccc(cc6)[N]6[Cu]1(O2)Oc1ccccc1C=6)cc5)Oc1ccccc1C=4)cc3.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Copper(II)-assisted self-assembly of bis-N,O-bidentate Schiff bases: new building blocks for a double-helical supramolecular motif
• Authors of publication: Yoshida, Noboru; Oshio, Hiroki; Ito, Tasuku
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 5
• Pages of publication: 975
• a: 17.198 ± 0.003 Å
• b: 14.079 ± 0.002 Å
• c: 13.644 ± 0.003 Å
• α: 90°
• β: 112.801 ± 0.011°
• γ: 90°
• Cell volume: 3045.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections: 0.2027
• Weighted residual factors for significantly intense reflections: 0.1439
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No