Information card for entry 7107203

Structure parameters

• Formula: C26 H18 Cu2 F6 N12 O6 S2
• Calculated formula: C26 H18 Cu2 F6 N12 O6 S2
• SMILES: [Cu]123[n]4c(c5[n]2cccc5)cccc4c2nnc4n2[NH]1[Cu]1([N]3=N#N)([n]2c4cccc2c2[n]1cccc2)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Touching the upper limit for ferromagnetic interactions in hetero-bridged dinuclear [Cu2II] complexes using a novel N5-dinucleating ligand bearing an endogenous monoatomic amido(R-NH-)-bridging group
• Authors of publication: Enrique Colacio; Jesus E. Perea-Buceta; Antonio J. Mota; Euan K. Brechin; Alessandro Prescimone; Mikko M. Hanninen; Petri Seppala; Reijo Sillanpaa
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 805
• a: 15.2701 ± 0.0007 Å
• b: 12.6225 ± 0.0007 Å
• c: 18.4419 ± 0.0008 Å
• α: 90°
• β: 114.855 ± 0.003°
• γ: 90°
• Cell volume: 3225.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No