Information card for entry 7022016

Structure parameters

• Formula: C40 H54 Cl4 Cu2 N10 O8
• Calculated formula: C40 H54 Cl4 Cu2 N10 O8
• SMILES: C(c1ccc(cc1)C)[N]12Cn3[n]([Cu]42([n]2n(C1)c(cc2C)C)[Cl][Cu]12([n]5n(C[N]2(Cc2ccc(cc2)C)Cn2[n]1c(cc2C)C)c(cc5C)C)[Cl]4)c(cc3C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Air oxygenation chemistry of 4-TBC catalyzed by chloro bridged dinuclear copper(II) complexes of pyrazole based tridentate ligands: synthesis, structure, magnetic and computational studies.
• Authors of publication: Banerjee, Ishita; Samanta, Pabitra Narayan; Das, Kalyan Kumar; Ababei, Rodica; Kalisz, Marguerite; Girard, Adrien; Mathonière, Corine; Nethaji, M.; Clérac, Rodolphe; Ali, Mahammad
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 1879 - 1892
• a: 9.187 ± 0.006 Å
• b: 10.264 ± 0.006 Å
• c: 12.987 ± 0.008 Å
• α: 76.354 ± 0.009°
• β: 74.315 ± 0.009°
• γ: 89.607 ± 0.009°
• Cell volume: 1143.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0844
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No