Information card for entry 7121886

Structure parameters

• Formula: C19 H28 Br N5 O3 S
• Calculated formula: C19 H28 Br N5 O3 S
• 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: 9.8558 ± 0.0005 Å
• b: 9.8558 ± 0.0005 Å
• c: 18.9035 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1590.22 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0661
• 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