Information card for entry 4501124

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
• 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: 7.2844 ± 0.0019 Å
• b: 10.918 ± 0.004 Å
• c: 5.663 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 450.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 1500000 kPa
• Number of distinct elements: 5
• Space group number: 59
• Hermann-Mauguin space group symbol: P m m n :2
• Hall space group symbol: -P 2ab 2a
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No