Information card for entry 7036304

Structure parameters

• Formula: C84 H88 Cu4 N8 O8
• Calculated formula: C84 H88 Cu4 N8 O8
• SMILES: [Cu]123Oc4c(C=[N]2c2c(c([N]5[Cu]6(OC(=CC(=[N]6c6c(c([N]7[Cu]8(Oc9c(C=7)cccc9)OC(=CC(=[N]8c7c(c([N]8[Cu]9(Oc%10c(C=8)cccc%10)OC(=CC(=[N]9c8c(c([N]3=Cc3ccccc3O1)c(cc8C)C)C)C)C)c(cc7C)C)C)C)C)c(cc6C)C)C)C)C)OC(=CC=5C)C)c(cc2C)C)C)cccc4
• Title of publication: Self-assembled copper(ii) metallacycles derived from asymmetric Schiff base ligands: efficient hosts for ADP/ATP in phosphate buffer.
• Authors of publication: Kumar, Amit; Pandey, Rampal; Kumar, Ashish; Gupta, Rakesh Kumar; Dubey, Mrigendra; Mohammed, Akbar; Mobin, Shaikh M.; Pandey, Daya Shankar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 39
• Pages of publication: 17152 - 17165
• a: 28.1303 ± 0.0008 Å
• b: 15.5125 ± 0.0003 Å
• c: 40.2602 ± 0.0013 Å
• α: 90°
• β: 110.063 ± 0.003°
• γ: 90°
• Cell volume: 16502.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2731
• Weighted residual factors for all reflections included in the refinement: 0.2955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No