Information card for entry 4501123

Structure parameters

• Common name: dabco dihydrobromide monohydrate, dabco2HBr*H2O
• Chemical name: 1,4-diazabicyclo[2.2.2]octane dihydrobromide monohydrate
• Formula: C6 H16 Br2 N2 O
• Calculated formula: C6 H16 Br2 N2 O
• SMILES: [Br-].[NH+]12CC[NH+](CC1)CC2.[Br-].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: 6.516 ± 0.004 Å
• b: 12.037 ± 0.003 Å
• c: 6.792 ± 0.003 Å
• α: 90°
• β: 113.06 ± 0.05°
• γ: 90°
• Cell volume: 490.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 780000 kPa
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No