Information card for entry 7121891

Structure parameters

• Formula: C7 H12 Br3 F N2
• Calculated formula: C7 H12 Br3 F N2
• Title of publication: Continuum of covalent to intermolecular bonding in the halogen-bonded complexes of 1,4-diazabicyclo[2.2.2]octane with bromine-containing electrophiles.
• Authors of publication: Weinberger, Craig; Hines, Rachel; Zeller, Matthias; Rosokha, Sergiy V.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 58
• Pages of publication: 8060 - 8063
• a: 6.5248 ± 0.0004 Å
• b: 14.6823 ± 0.0008 Å
• c: 19.4306 ± 0.0013 Å
• α: 72.579 ± 0.002°
• β: 85.379 ± 0.002°
• γ: 85.795 ± 0.002°
• Cell volume: 1767.91 ± 0.19 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: 0.088
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No