Information card for entry 7210668

Structure parameters

• Chemical name: mu-aqua-mu-hydroxo-mu-acetato-kappa2-O1,O2-bis(5,5'-dimethyl-2,2'-bipyridyl) dicopper(II) perchlorate
• Formula: C26 H30 Cl2 Cu2 N4 O12
• Calculated formula: C26 H30 Cl2 Cu2 N4 O12
• SMILES: [Cu]123([OH][Cu]4([n]5cc(ccc5c5[n]4cc(cc5)C)C)([O]=C(O1)C)[OH2]2)[n]1c(ccc(c1)C)c1[n]3cc(cc1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.
• Authors of publication: Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1966 - 1975
• a: 8.2136 ± 0.0003 Å
• b: 16.5961 ± 0.0006 Å
• c: 22.9861 ± 0.0009 Å
• α: 90°
• β: 95.828 ± 0.001°
• γ: 90°
• Cell volume: 3117.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No