Information card for entry 7006400

Structure parameters

• Common name: adenine(aqua)oxalatocopper(ii)-water (1/1.66)
• Chemical name: adenine(aqua)oxalatocopper(II)-water (1/1.66)
• Formula: C14 H20.66 Cu2 N10 O13.33
• Calculated formula: C14 H14 Cu2 N10 O13.32
• Title of publication: Supramolecular architectures assembled by the interaction of purine nucleobases with metal-oxalato frameworks. Non-covalent stabilization of the 7H-adenine tautomer in the solid-state.
• Authors of publication: García-Terán, Juan P; Castillo, Oscar; Luque, Antonio; García-Couceiro, Urko; Beobide, Garikoitz; Román, Pascual
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 7
• Pages of publication: 902 - 911
• a: 3.587 ± 0.001 Å
• b: 17.965 ± 0.002 Å
• c: 18.01 ± 0.002 Å
• α: 97.7 ± 0.01°
• β: 92.42 ± 0.01°
• γ: 91.87 ± 0.01°
• Cell volume: 1148.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1135
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No