Information card for entry 4307420

Structure parameters

• Formula: C32 H65 Cl4 Cu7 N36 O24
• Calculated formula: C32 H37 Cl4 Cu7 N36 O24
• SMILES: O.O.O.O.c12n3[n]4c(n1)Nc1n5[Cu]64(Cl)[O]4[Cu]73([OH2])[n]3c(n([Cu]([OH2])([OH2])(Cl)(Cl)n8c9[n]%10[Cu]%11%12([O]%13[Cu]%14%15(Cl)[n]%16c(nc(N=C(C)[O]%12C(C)=N9)n9%16)Nc%12n%14c(nn%12)Nc%12nc%14N=C(C)[O]%11C(C)=Nc8[n]%10[Cu]9%13([OH2])n%14[n]%15%12)[OH2])c8[n]3[Cu]34([OH2])n4c(N=C(C)[O]3C(C)=N8)nc([n]64)Nc5nn1)N=C(C)[O]7C(C)=N2.O.O.O.O.O.O.O.O
• Title of publication: One-Dimensional Metal-Organic Framework with Unprecedented Heptanuclear Copper Units
• Authors of publication: Sacramento Ferrer; Elena Aznar; Francesc Lloret; Alfonso Castiñeiras; Malva Liu-González; Joaquín Borrás
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 372 - 374
• a: 15.961 ± 0.004 Å
• b: 13.884 ± 0.004 Å
• c: 27.976 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6200 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No