Information card for entry 7121888

Structure parameters

• Formula: C7 H14 Br4 Cl2 N2
• Calculated formula: C7 H14 Br4 Cl2 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: 7.7632 ± 0.0003 Å
• b: 7.428 ± 0.0004 Å
• c: 12.8269 ± 0.0006 Å
• α: 90°
• β: 98.7339 ± 0.0015°
• γ: 90°
• Cell volume: 731.09 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No