Information card for entry 4108655

Structure parameters

• Formula: C528 H468 Cu8 N64 O32
• Calculated formula: C528 H468 Cu8 N64 O32
• SMILES: c12c3cc4n(c(nc4c(c3)C)CCC)Cc3ccc(cc3)c3c(cccc3)C(=O)O[Cu]34[n]5c(n(c6c5cccc6)C)c5cc6n(c(nc6c(c5)C)CCC)Cc5ccc(cc5)c5c(cccc5)C(=O)O[Cu]5([n]1c1ccccc1n2C)[n]1c(n(c2c1cccc2)C)c1cc2n(c(nc2c(c1)C)CCC)Cc1ccc(cc1)c1c(cccc1)C(=O)O[Cu]1([n]2c(n(c6c2cccc6)C)c2cc6n(c(nc6c(c2)C)CCC)Cc2ccc(cc2)c2c(cccc2)C(=O)O[Cu]2([n]6c(c7cc8n(c(nc8c(c7)C)CCC)Cc7ccc(cc7)c7c(cccc7)C(=O)O1)n(c1c6cccc1)C)OC(=O)c1c(c6ccc(Cn7c8cc(c9[n](c%10ccccc%10n9C)[Cu]9([n]%10c(n(c%11c%10cccc%11)C)c%10cc%11n(c(nc%11c(c%10)C)CCC)Cc%10ccc(cc%10)c%10c(cccc%10)C(=O)O[Cu]%10([n]%11c(c%12cc%13n(c(nc%13c(c%12)C)CCC)Cc%12ccc(cc%12)c%12c(cccc%12)C(=O)O9)n(c9c%11cccc9)C)OC(=O)c9c(c%11ccc(Cn%12c%13cc(c%14[n](c%15ccccc%15n%14C)[Cu]%14([n]%15c(n(c%16c%15cccc%16)C)c%15cc%16n(c(nc%16c(c%15)C)CCC)Cc%15ccc(cc%15)c%15c(cccc%15)C(=O)O[Cu](OC(=O)c%15c(c%16ccc(Cn%17c%18cc(c%19[n]3c3ccccc3n%19C)cc(c%18nc%17CCC)C)cc%16)cccc%15)([n]3c(c%15cc%16n(c(nc%16c(c%15)C)CCC)Cc%15ccc(cc%15)c%15c(cccc%15)C(=O)O%14)n(c%14c3cccc%14)C)[n]3c(n(c%14c3cccc%14)C)c3cc%14n(c(nc%14c(c3)C)CCC)Cc3ccc(cc3)c3c(cccc3)C(=O)O4)OC(=O)c3c(c4ccc(Cn%14c%15cc(c%16[n]%10c%10ccccc%10n%16C)cc(c%15nc%14CCC)C)cc4)cccc3)cc(c%13nc%12CCC)C)cc%11)cccc9)OC(=O)c3c(c4ccc(Cn9c%10cc(c%11[n]2c2ccccc2n%11C)cc(c%10nc9CCC)C)cc4)cccc3)cc(c8nc7CCC)C)cc6)cccc1)[n]1c(c2cc3c(c(c2)C)nc(CCC)n3Cc2ccc(cc2)c2c(cccc2)C(=O)O5)n(c2c1cccc2)C
• Title of publication: Cation Exchange Induced Tunable Properties of a Nanoporous Octanuclear Cu(II) Wheel with Double-Helical Structure
• Authors of publication: Jin'an Zhao; Liwei Mi; Jiyong Hu; Hongwei Hou; Yaoting Fan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 15222 - 15223
• a: 48.488 ± 0.007 Å
• b: 48.488 Å
• c: 33.48 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 78714 ± 2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.1794
• Residual factor for significantly intense reflections: 0.1009
• Weighted residual factors for significantly intense reflections: 0.2289
• Weighted residual factors for all reflections included in the refinement: 0.2711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.278
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No