Information card for entry 7107202

Structure parameters

• Formula: C25 H19 Cu2 N11 O2 S3
• Calculated formula: C25 H19 Cu2 N11 O2 S3
• SMILES: [Cu]12([n]3ccccc3c3[n]1c(ccc3)c1n3[NH]2[Cu]2([n]4c(c5[n]2c(c3nn1)ccc5)cccc4)([OH2])N=C=S)(N=C=S)N=C=S.O
• 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: 8.1051 ± 0.0002 Å
• b: 11.3327 ± 0.0002 Å
• c: 15.9497 ± 0.0003 Å
• α: 72.039 ± 0.001°
• β: 87.578 ± 0.001°
• γ: 83.116 ± 0.001°
• Cell volume: 1383.56 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No