Information card for entry 7208671

Structure parameters

• Common name: N-methyl-1,4-diazabicyclo(2.2.2)octanium bromide dimethanol cocrystal
• Chemical name: N-methyl-1,4-diazabicyclo[2.2.2]octanium bromide dimethanol cocrystal
• Formula: C9 H23 Br N2 O2
• Calculated formula: C9 H23 Br N2 O2
• Title of publication: Remote halogen switch of amine hydrophilicity
• Authors of publication: Andrzejewski, Michał; Olejniczak, Anna; Katrusiak, Andrzej
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6374
• a: 9.194 ± 0.004 Å
• b: 6.653 ± 0.003 Å
• c: 9.643 ± 0.009 Å
• α: 90°
• β: 107.72 ± 0.07°
• γ: 90°
• Cell volume: 561.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 1700000 kPa
• 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: 0.1801
• Residual factor for significantly intense reflections: 0.1125
• Weighted residual factors for significantly intense reflections: 0.2178
• Weighted residual factors for all reflections included in the refinement: 0.2507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No