Information card for entry 7022017

Structure parameters

• Formula: C38 H48 Cl6 Cu2 N10 O8
• Calculated formula: C38 H48 Cl6 Cu2 N10 O8
• SMILES: C(c1ccc(cc1)Cl)[N]12Cn3[n]([Cu]42([n]2n(C1)c(cc2C)C)[Cl][Cu]12([N](Cc5ccc(cc5)Cl)(Cn5c(cc([n]15)C)C)Cn1[n]2c(cc1C)C)[Cl]4)c(C)cc3C.[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: 9.1275 ± 0.0012 Å
• b: 10.1836 ± 0.0014 Å
• c: 13.1067 ± 0.0018 Å
• α: 75.73 ± 0.002°
• β: 73.331 ± 0.002°
• γ: 89.528 ± 0.002°
• Cell volume: 1128.5 ± 0.3 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: 0.0364
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.695
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No