Information card for entry 2020102

Structure parameters

• Common name: DABCO BrCF2CF2Br adduct
• Chemical name: 1,2-Dibromo-1,1,2,2-tetrafluoroethane–1,4-diazabicyclo[2.2.2]octane (1/1)
• Formula: C8 H12 Br2 F4 N2
• Calculated formula: C8 H12 Br2 F4 N2
• SMILES: C1N2CCN(C1)CC2.C(F)(Br)(C(F)(F)Br)F
• Title of publication: Halogen-bonded adduct of 1,2-dibromo-1,1,2,2-tetrafluoroethane and 1,4-diazabicyclo[2.2.2]octane
• Authors of publication: Brisdon, Alan K.; Muneer, Abeer M. T.; Pritchard, Robin G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• a: 10.9815 ± 0.0009 Å
• b: 10.8697 ± 0.001 Å
• c: 11.1525 ± 0.0009 Å
• α: 90°
• β: 111.135 ± 0.009°
• γ: 90°
• Cell volume: 1241.7 ± 0.2 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes