Information card for entry 7121889

Structure parameters

• Formula: C7 H12 Br Cl3 N2
• Calculated formula: C7 H12 Br Cl3 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: 5.8771 ± 0.0003 Å
• b: 16.4201 ± 0.0009 Å
• c: 11.9239 ± 0.0006 Å
• α: 90°
• β: 100.625 ± 0.002°
• γ: 90°
• Cell volume: 1130.96 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No