Information card for entry 2103751

Structure parameters

• Common name: bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)-bispyrimidinecopper(II)
• Chemical name: catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-pyrimidine-N1:N3] copper(II)
• Formula: C14 H6 Cu F12 N2 O4
• Calculated formula: C14 H6 Cu F12 N2 O4
• SMILES: [Cu]12([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)([n]1cnccc1)[n]1c[n]([Cu]23([O]=C(C=C(O2)C(F)(F)F)C(F)(F)F)[O]=C(C=C(O3)C(F)(F)F)C(F)(F)F)ccc1
• 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: 18.3757 ± 0.0017 Å
• b: 18.3757 Å
• c: 22.137 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7474.9 ± 1.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes