Information card for entry 4510265

Structure parameters

• Common name: dabcoHClO4 methanol cocrystal
• Chemical name: 1,4-diazabicyclo[2.2.2]octane perchlorate methanol cocrystal
• Formula: C8 H21 Cl N2 O6
• Calculated formula: C8 H21 Cl N2 O6
• Title of publication: Pressure-Induced Solvate Crystallization of 1,4-Diazabicyclo[2.2.2]octane Perchlorate with Methanol
• Authors of publication: Anioła, Michalina; Olejniczak, Anna; Katrusiak, Andrzej
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2187
• a: 7.7762 ± 0.0009 Å
• b: 9.782 ± 0.003 Å
• c: 15.1099 ± 0.0019 Å
• α: 90°
• β: 90.463 ± 0.01°
• γ: 90°
• Cell volume: 1149.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 2300000 kPa
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.2024
• Weighted residual factors for all reflections included in the refinement: 0.2279
• 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: Yes
• Has Fobs: No