Information card for entry 4327530

Structure parameters

• Formula: C12 H27 Cu3 N17 O14
• Calculated formula: C12 H27 Cu3 N17 O14
• SMILES: [Cu]123n4[n]([Cu]56(n7[n]([Cu]8(n9[n]3c(nc9NC(=[O]8)C)N)([OH]15)[OH2])c(nc7NC(=[O]6)C)N)[OH2])c(nc4NC(=[O]2)C)N.O.N(=O)(=O)[O-].N(=O)(=O)[O-].O
• Title of publication: Cyclic Trinuclear and Chain of Cyclic Trinuclear Copper(II) Complexes Containing a Pyramidal Cu3O(H) Core. Crystal Structures and Magnetic Properties of [Cu3(μ3-OH)(aaat)3(H2O)3](NO3)2.H2O [aaat = 3-Acetylamino-5-amino-1,2,4-triazolate] and {[Cu3(μ3-OH)(aat)3(μ3-SO4)].6H2O}n [aat = 3-Acetylamino-1,2,4-triazolate]: New Cases of Spin-Frustrated Systems
• Authors of publication: Sacramento Ferrer; Francesc Lloret; Ignacio Bertomeu; Gloria Alzuet; Joaquín Borrás; Santiago García-Granda; Malva Liu-González; Jaap G. Haasnoot
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5821 - 5830
• a: 8.8518 ± 0.0012 Å
• b: 11.491 ± 0.003 Å
• c: 15.404 ± 0.003 Å
• α: 70.43 ± 0.03°
• β: 75.105 ± 0.015°
• γ: 88.425 ± 0.015°
• Cell volume: 1423.8 ± 0.6 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: 0.113
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2299
• Weighted residual factors for all reflections included in the refinement: 0.2872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No