Information card for entry 4333323

Structure parameters

• Formula: C42 H43 Cl Cu3 F27 N4 O12 Y
• Calculated formula: C42 H43 Cl Cu3 F27 N4 O12 Y
• SMILES: [Y]12345678[O]9%10[Cu]%11%12%13([N](CC[O]1%12[Cu]1%12%14([Cl]%11[Cu]%119(OC(=CC(=[N]%11CC%10)C)C(F)(F)F)([O]21CC[N]%12=C(C)C=C(O%14)C(F)(F)F)[O]3C(=CC(=[O]4)C(F)(F)F)C(F)(F)F)[O]8C(=CC(=[O]7)C(F)(F)F)C(F)(F)F)=C(C=C(O%13)C(F)(F)F)C)[O]6C(=CC(=[O]5)C(F)(F)F)C(F)(F)F.[NH+](CC)(CC)CC
• Title of publication: Cubane variations: syntheses, structures, and magnetic property analyses of lanthanide(III)-copper(II) architectures with controlled nuclearities.
• Authors of publication: Aronica, Christophe; Chastanet, Guillaume; Pilet, Guillaume; Le Guennic, Boris; Robert, Vincent; Wernsdorfer, Wolfgang; Luneau, Dominique
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 6108 - 6119
• a: 13.0941 ± 0.0002 Å
• b: 15.2755 ± 0.0002 Å
• c: 15.6275 ± 0.0002 Å
• α: 78.095 ± 0.001°
• β: 89.215 ± 0.001°
• γ: 82.666 ± 0.001°
• Cell volume: 3033.28 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No