Information card for entry 2103757

Structure parameters

• Common name: tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis [m-4-methylpyrimidine-N1:N3]
• Chemical name: tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis [m-4-methylpyrimidine-N1:N3]
• Formula: C40 H18 Cu3 F36 N4 O12
• Calculated formula: C40 H18 Cu3 F36 N4 O12
• SMILES: c1[n]([Cu]23(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)[O]=C(C=C(O3)C(F)(F)F)C(F)(F)F)ccc(C)[n]1[Cu]12([n]3c[n](ccc3C)[Cu]34(OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)[O]=C(C=C(O4)C(F)(F)F)C(F)(F)F)([O]=C(C=C(O1)C(F)(F)F)C(F)(F)F)[O]=C(C=C(O2)C(F)(F)F)C(F)(F)F
• Title of publication: Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions
• Authors of publication: Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 772 - 779
• a: 11.552 ± 0.003 Å
• b: 13.397 ± 0.004 Å
• c: 10.505 ± 0.003 Å
• α: 95.48 ± 0.02°
• β: 112.982 ± 0.019°
• γ: 64.503 ± 0.018°
• Cell volume: 1345.8 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No