Information card for entry 4501120

Structure parameters

• Common name: 1,4-diazabicyclo[2.2.2]octane dihydrobromide semihydrate, dabco2HBr*0.5H2O
• Chemical name: 1,4-diazabicyclo[2.2.2]octane dihydrobromide semihydrate
• Formula: C6 H15 Br2 N2 O0.5
• Calculated formula: C6 H15 Br2 N2 O0.5
• SMILES: [Br-].[Br-].[NH+]12CC[NH+](CC1)CC2.O
• Title of publication: Humidity Control of Isostructural Dehydration and Pressure-Induced Polymorphism in 1,4-Diazabicyclo[2.2.2]octane Dihydrobromide Monohydrate
• Authors of publication: Andrzejewski, Michał; Olejniczak, Anna; Katrusiak, Andrzej
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 4892
• a: 14.3848 ± 0.0018 Å
• b: 12.4619 ± 0.0012 Å
• c: 11.3029 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2026.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P b c 21
• Hall space group symbol: P 2c -2b
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No