Information card for entry 4348077

Structure parameters

• Formula: C39 H50 Cu3 N10 O18
• Calculated formula: C39 H50 Cu3 N10 O18
• SMILES: C1CN2Cc3ccc(cc3)CN3CC[N]45CCN6Cc7ccc(CN8CC[N]91CCN1Cc%10ccc(CN(CC4)[Cu]356O[Cu]3(O[Cu]2891)OC(=O)CC(=O)O3)cc%10)cc7.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O
• Title of publication: Di- versus Trinuclear Copper(II) Cryptate for the Uptake of Dicarboxylate Anions.
• Authors of publication: Esteves, Catarina V.; Mateus, Pedro; André, Vânia; Bandeira, Nuno A. G.; Calhorda, Maria José; Ferreira, Liliana P.; Delgado, Rita
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 14
• Pages of publication: 7051 - 7060
• a: 17.244 ± 0.005 Å
• b: 10.274 ± 0.003 Å
• c: 27.349 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4845 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No