Information card for entry 7121887

Structure parameters

• Formula: C8 H13 Br3 Cl3 N3 O2
• Calculated formula: C8 H13 Br3 Cl3 N3 O2
• 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: 14.314 ± 0.002 Å
• b: 18.26 ± 0.003 Å
• c: 6.4262 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1679.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.96 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No