Information card for entry 4500533

Structure parameters

• Common name: dabcoHI hydarte
• Chemical name: 1,4-diazabicyclo[2.2.2]octanium iodide hydrate
• Formula: C30 H75 I5 N10 O5
• Calculated formula: C30 H73 I5 N10 O5
• Title of publication: Pressure-Induced Hydration of 1,4-Diazabicyclo[2.2.2]octane Hydroiodide (dabcoHI)
• Authors of publication: Olejniczak, Anna; Katrusiak, Andrzej
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2250
• a: 14.896 ± 0.003 Å
• b: 21.236 ± 0.003 Å
• c: 30.962 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9794 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 500000 kPa
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2167
• Residual factor for significantly intense reflections: 0.1822
• Weighted residual factors for significantly intense reflections: 0.3019
• Weighted residual factors for all reflections included in the refinement: 0.3151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.421
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No