Information card for entry 7212552

Structure parameters

• Common name: N-methyl-1,4-diazabicyclo(2.2.2)octanium iodide dimethanol cocrystal
• Chemical name: N-methyl-1,4-diazabicyclo[2.2.2]octanium iodide dimethanol cocrystal
• Formula: C9 H23 I N2 O2
• Calculated formula: C9 H23 I N2 O2
• 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: 8.88 ± 0.02 Å
• b: 6.5844 ± 0.0004 Å
• c: 10.335 ± 0.01 Å
• α: 90°
• β: 108.69 ± 0.19°
• γ: 90°
• Cell volume: 572.4 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 2400000 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: 0.0413
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No