Information card for entry 2311935

Structure parameters

• Chemical name: 1,4-Dibromoperfluorobutane‒1,4-diazabicyclo[2.2.2]octane (1/1)
• Formula: C10 H12 Br2 F8 N2
• Calculated formula: C10 H12 Br2 F8 N2
• SMILES: BrC(C(C(C(Br)(F)F)(F)F)(F)F)(F)F.C1CN2CCN1CC2
• 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: 13.4659 ± 0.0006 Å
• b: 11.0854 ± 0.0006 Å
• c: 10.7955 ± 0.0006 Å
• α: 90°
• β: 106.271 ± 0.005°
• γ: 90°
• Cell volume: 1546.95 ± 0.14 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No