Information card for entry 7212551

Structure parameters

• Common name: 1,4-diazabicyclo(2.2.2)octane dihydroiodide trimethanol cocrystal
• Chemical name: 1,4-diazabicyclo[2.2.2]octane dihydroiodide trimethanol cocrystal
• Formula: C9 H26 I2 N2 O3
• Calculated formula: C9 H26 I2 N2 O3
• Title of publication: Pressure induced transformations of 1,4-diazabicyclo[2.2.2]octane (dabco) hydroiodide: diprotonation of dabco, its N-methylation and co-crystallization with methanol
• Authors of publication: Olejniczak, Anna; Katrusiak, Andrzej
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 2528
• a: 7.385 ± 0.003 Å
• b: 7.782 ± 0.005 Å
• c: 12.82 ± 0.08 Å
• α: 90°
• β: 95.02 ± 0.12°
• γ: 90°
• Cell volume: 734 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 1800000 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: 0.1172
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.386
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No