Information card for entry 2103754

Structure parameters

• Common name: bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)-bis(quinazoline)copper(II)
• Chemical name: catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-quinazoline-N1:N3] copper(II)
• Formula: C18 H8 Cu F12 N2 O4
• Calculated formula: C18 H8 Cu F12 N2 O4
• SMILES: [Cu]12([O]=C(C=C(O1)C(F)(F)F)C(F)(F)F)([n]1cnc3c(c1)cccc3)([O]=C(C=C(O2)C(F)(F)F)C(F)(F)F)[n]1c[n]([Cu]23(OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)c2c(c1)cccc2
• 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: 12.3 ± 0.002 Å
• b: 12.1233 ± 0.0018 Å
• c: 15.1545 ± 0.0019 Å
• α: 90°
• β: 102.464 ± 0.012°
• γ: 90°
• Cell volume: 2206.5 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1012
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes