Information card for entry 7027814

Structure parameters

• Formula: C12 H18 Cu2 N12 O12
• Calculated formula: C12 H18 Cu2 N12 O12
• SMILES: [Cu]123([OH2])([n]4c(NC(C)=[O]2)[nH]c2[n]4[Cu]4([n]5c(NC(C)=[O]4)[nH]c([n]15)NC(C)=[O]3)([O]=C(C)N2)(ON(=O)=O)[OH2])ON(=O)=O
• Title of publication: Dimetallic complexes derived from a novel dinucleating chelating symmetric triazole ligand; crystal structure, magnetic properties and ESR study of bis[μ-3,5-diacetylamino-1,2,4-triazolato-O ′,N 1,N 2,O ″]bis[(nitrato)(aqua)copper(II)] ‡
• Authors of publication: Ferrer, Sacramento; van Koningsbruggen, Petra J.; Haasnoot, Jaap G.; Reedijk, Jan; Kooijman, Huub; Spek, Anthony L.; Lezama, Luis; Arif, Atta M.; Miller, Joel S.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 23
• Pages of publication: 4269
• a: 7.221 ± 0.008 Å
• b: 8.463 ± 0.013 Å
• c: 10.585 ± 0.012 Å
• α: 103.69 ± 0.11°
• β: 98.36 ± 0.09°
• γ: 110.57 ± 0.11°
• Cell volume: 569.5 ± 1.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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 significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 2.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No