Information card for entry 2311936

Structure parameters

• Chemical name: 1,6-Dibromoperfluorohexane‒1,4-diazabicyclo[2.2.2]octane (1/1)
• Formula: C12 H12 Br2 F12 N2
• Calculated formula: C12 H12 Br2 F12 N2
• SMILES: BrC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Br)(F)F.N12CCN(CC1)CC2
• Title of publication: Halogen bonding in a series of Br(CF₂)_nBr-DABCO adducts (n = 4, 6, 8).
• Authors of publication: Brisdon, Alan K.; Muneer, Abeer M. T.; Pritchard, Robin G.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 874 - 879
• a: 6.0096 ± 0.0004 Å
• b: 10.4941 ± 0.0008 Å
• c: 14.5016 ± 0.0011 Å
• α: 92.051 ± 0.006°
• β: 101.375 ± 0.006°
• γ: 90.507 ± 0.006°
• Cell volume: 895.89 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No