Information card for entry 7022800

Structure parameters

• Formula: C21 H34 Cl3 Cu2 N3 O2
• Calculated formula: C21 H34 Cl3 Cu2 N3 O2
• SMILES: [Cu]1234[Cl][Cu]5(Cl)(Cl)[O]1c1c(C[N]62CC[N]3(C(C)C)CC[N]4(C(C)C)CC6)cc(cc1C=[O]5)C
• Title of publication: In vitro and in vivo activity of a new unsymmetrical dinuclear copper complex containing a derivative ligand of 1,4,7-triazacyclononane: catalytic promiscuity of [Cu2(L)Cl3].
• Authors of publication: de Almeida, Vicente R.; Xavier, Fernando R.; Osório, Renata E H M B; Bessa, Luiza M.; Schilling, Eduardo L.; Costa, Thiago G.; Bortolotto, Tiago; Cavalett, Angélica; Castro, Frederico A. V.; Vilhena, Felipe; Alves, Odivaldo C.; Terenzi, Hernán; Eleutherio, Elis C. A.; Pereira, Marcos D.; Haase, Wolfgang; Tomkowicz, Zbigniew; Szpoganicz, Bruno; Bortoluzzi, Adailton J.; Neves, Ademir
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 7059 - 7073
• a: 13.1157 ± 0.0008 Å
• b: 16.0029 ± 0.001 Å
• c: 12.0041 ± 0.0019 Å
• α: 90°
• β: 94.323 ± 0.012°
• γ: 90°
• Cell volume: 2512.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No