Information card for entry 7210671

Structure parameters

• Chemical name: mu-aqua-mu-hydroxo-mu-propionato-kappa2-O1,O2- bis(5,5'-dimethyl-2,2'-bipyridyl)dicopper(II) trifluoromethanesulfonate
• Formula: C29 H32 Cu2 F6 N4 O10 S2
• Calculated formula: C29 H32 Cu2 F6 N4 O10 S2
• SMILES: [Cu]123([OH][Cu]4([n]5c(c6[n]4cc(cc6)C)ccc(c5)C)([OH2]1)[O]=C(O2)CC)[n]1cc(ccc1c1[n]3cc(cc1)C)C.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: 9.1519 ± 0.0006 Å
• b: 12.255 ± 0.0008 Å
• c: 16.5318 ± 0.001 Å
• α: 104.155 ± 0.002°
• β: 92.966 ± 0.002°
• γ: 97.551 ± 0.002°
• Cell volume: 1775.5 ± 0.2 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: 0.0476
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No