Information card for entry 2311937

Structure parameters

• Chemical name: 1,8-Dibromoperfluorooctane‒1,4-diazabicyclo[2.2.2]octane (1/1)
• Formula: C14 H12 Br2 F16 N2
• Calculated formula: C14 H12 Br2 F16 N2
• SMILES: BrC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Br)(F)F.N12CCN(CC2)CC1
• 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: 6.03367 ± 0.00019 Å
• b: 10.4836 ± 0.0005 Å
• c: 16.4471 ± 0.0009 Å
• α: 88.785 ± 0.004°
• β: 84.126 ± 0.003°
• γ: 89.724 ± 0.003°
• Cell volume: 1034.66 ± 0.08 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.0679
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No