Information card for entry 7017746

Structure parameters

• Formula: C20 H30 Cl4 Cu2 N20 O21
• Calculated formula: C20 H24 Cl4 Cu2 N20 O21
• SMILES: c1nn2c(cc[n]3c2[n]1[Cu]12([n]4ccc(n5c4[n](cn5)[Cu]3([n]3cnn4c(cc[n]1c34)N)([n]1ccc(n3nc[n]2c13)N)[OH2])N)[OH2])N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O
• Title of publication: Insights on the binding ability of a new adenine analog: 7-amine-1,2,4-triazolo[1,5-a]pyrimidine. Synthesis and magnetic study of the first copper(ii) complexes.
• Authors of publication: Caballero, Ana B.; Rodríguez-Diéguez, Antonio; Vidal, Isaac; Dobado, José A; Castillo, Oscar; Lezama, Luis; Salas, Juan M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 6
• Pages of publication: 1755 - 1764
• a: 18.291 ± 0.003 Å
• b: 18.838 ± 0.003 Å
• c: 12.285 ± 0.002 Å
• α: 90°
• β: 90.61 ± 0.003°
• γ: 90°
• Cell volume: 4232.8 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1352
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No