Information card for entry 2005749

Structure parameters

• Common name: Bis(hexafluoroacetylacetonato)barium^.^(pentaglyme)
• Chemical name: Bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)barium^.^(2,5,8,11,14,17- hexaoxaoctadecane)
• Formula: C22 H28 Ba F12 O10
• Calculated formula: C22 H28 Ba F12 O10
• SMILES: [Ba]1234567(OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O2)C(F)(F)F)[O](C)CC[O]3CC[O]4CC[O]5CC[O]6CC[O]7C
• Title of publication: Bis(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)(2,5,8,11,14,17-hexaoxaoctadecane)barium
• Authors of publication: Motevalli, M.; O'Brien, P.; Watson, I. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3028 - 3030
• a: 20.074 ± 0.004 Å
• b: 14.331 ± 0.003 Å
• c: 23.334 ± 0.005 Å
• α: 90°
• β: 106.77 ± 0.03°
• γ: 90°
• Cell volume: 6427 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.1108
• Weighted residual factors for significantly intense reflections: 0.106
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No