Information card for entry 7210665

Structure parameters

• Chemical name: mu-aqua-mu-hydroxo-mu-acetato-kappa2-O1,O2-bis(2,2'-bipyridyl)dicopper(II) trifluoromethanesulfonate
• Formula: C24 H22 Cu2 F6 N4 O10 S2
• Calculated formula: C24 H22 Cu2 F6 N4 O10 S2
• SMILES: [Cu]123([O]=C(O[Cu]4([n]5c(c6[n]4cccc6)cccc5)([OH]1)[OH2]2)C)[n]1ccccc1c1[n]3cccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 8.3587 ± 0.0005 Å
• b: 11.358 ± 0.0006 Å
• c: 16.6543 ± 0.0009 Å
• α: 71.237 ± 0.001°
• β: 81.473 ± 0.001°
• γ: 86.107 ± 0.001°
• Cell volume: 1480.21 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No