Information card for entry 4125749

Structure parameters

• Formula: C27 H27 Br N2
• Calculated formula: C27 H27 Br N2
• SMILES: BrC#CC(c1ccccc1)(c1ccccc1)c1ccccc1.N12CCN(CC1)CC2
• Title of publication: Rotational Dynamics of Diazabicyclo[2.2.2]octane in Isomorphous Halogen-Bonded Co-crystals: Entropic and Enthalpic Effects.
• Authors of publication: Catalano, Luca; Perez-Estrada, Salvador; Wang, Hsin-Hua; Ayitou, Anoklase J.-L.; Khan, Saeed I.; Terraneo, Giancarlo; Metrangolo, Pierangelo; Brown, Stuart; Garcia-Garibay, Miguel A
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 2
• Pages of publication: 843 - 848
• a: 13.1901 ± 0.0012 Å
• b: 7.1685 ± 0.0007 Å
• c: 24.018 ± 0.002 Å
• α: 90°
• β: 101.202 ± 0.0012°
• γ: 90°
• Cell volume: 2227.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No