Information card for entry 7018161

Structure parameters

• Formula: C12 H32 Br2 Cu3 N4 O4
• Calculated formula: C12 H32 Br2 Cu3 N4 O4
• SMILES: C1CC[NH2][Cu]234[O]1[Cu]15([O]6CCC[NH2][Cu]76([NH2]CCC[O]17)[Br]5)([O]3CCC[NH2]2)[Br]4
• Title of publication: Synthesis, crystal structures and magnetic properties of bis(μ-dialkoxo)-bridged linear trinuclear copper(ii) complexes with aminoalcohol ligands: a theoretical/experimental magneto-structural study.
• Authors of publication: Seppälä, Petri; Colacio, Enrique; Mota, Antonio J.; Sillanpää, Reijo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 9
• Pages of publication: 2648 - 2658
• a: 9.3652 ± 0.0005 Å
• b: 9.4753 ± 0.0006 Å
• c: 12.1199 ± 0.0007 Å
• α: 90°
• β: 109.75 ± 0.003°
• γ: 90°
• Cell volume: 1012.23 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No