Information card for entry 7024241

Structure parameters

• Formula: C28 H20 Cu2 F12 N6 O14 S4
• Calculated formula: C28 H20 Cu2 F12 N6 O14 S4
• SMILES: c12c3cccc[n]3[Cu]3([n]1c(c1cccc[n]31)c1c3cccc[n]3[Cu]3([n]4ccccc4c2[n]13)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[OH2])(OS(=O)(=O)C(F)(F)F)([OH2])OS(=O)(=O)C(F)(F)F
• Title of publication: Dinuclear, tetranuclear and one-dimensional pyrazine-based copper(II) complexes: preparation, X-ray structure and magnetic properties.
• Authors of publication: Yuste, Consuelo; Cañadillas-Delgado, Laura; Ruiz-Pérez, Catalina; Lloret, Francesc; Julve, Miguel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 1
• Pages of publication: 167 - 179
• a: 15.3395 ± 0.0003 Å
• b: 12.8704 ± 0.0003 Å
• c: 20.5383 ± 0.0005 Å
• α: 90°
• β: 95.975 ± 0.001°
• γ: 90°
• Cell volume: 4032.76 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No