Information card for entry 7017745

Structure parameters

• Formula: C8 H13 Cu N5 O7
• Calculated formula: C8 H13 Cu N5 O7
• SMILES: [Cu]1([n]2cnn3c2nccc3N)(OC(=O)CC(=O)O1)([OH2])[OH2].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: 6.927 ± 0.005 Å
• b: 7.603 ± 0.005 Å
• c: 13.009 ± 0.005 Å
• α: 87.03 ± 0.005°
• β: 81.785 ± 0.005°
• γ: 71.481 ± 0.005°
• Cell volume: 643 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No