Information card for entry 7024243

Structure parameters

• Formula: C100 H94 Cu4 F12 Mo2 N24 O31 S4
• Calculated formula: C100 H64 Cu4 F12 Mo2 N24 O31 S4
• SMILES: C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].O.O.O.O.O.c12c3cccc[n]3[Cu]3([n]2c(c(c2ccccn2)nc1c1ccccn1)c1cccc[n]31)(O[Mo](O[Cu]12[n]3c(c4c(nc(c(c5cccc[n]25)[n]14)c1ccccn1)c1ccccn1)cccc3)(=O)=O)[OH2]
• 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: 15.0125 ± 0.0003 Å
• b: 17.3925 ± 0.0003 Å
• c: 22.2506 ± 0.0005 Å
• α: 79.434 ± 0.001°
• β: 85.622 ± 0.001°
• γ: 89.842 ± 0.001°
• Cell volume: 5694.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1254
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.2126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No