Information card for entry 1556311

Structure parameters

• Formula: C18 H18 F12 N2 O2
• Calculated formula: C18 H18 F12 N2 O2
• SMILES: N12CCN(CC1)CC2.c1(cc(ccc1)C(O)(C(F)(F)F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
• Title of publication: Self-assembly between 1,4-diazabicyclo[2.2.2]octane and bis(hexafluoroalcohols): solid/liquid phase switching for catalyst recycling
• Authors of publication: Legros, Julien; Bonnet-Delpon, Danièle; Crousse, Benoit; Slawin, Alexandra M. Z.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 934
• a: 8.301 ± 0.003 Å
• b: 10.979 ± 0.004 Å
• c: 11.71 ± 0.003 Å
• α: 80.225 ± 0.012°
• β: 85.04 ± 0.03°
• γ: 89.69 ± 0.02°
• Cell volume: 1047.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No