Information card for entry 7202227

Structure parameters

• Formula: C6 H16 N2 O3.7
• Calculated formula: C6 H15.404 N2 O3.702
• Title of publication: Hydrogen bonding in the perhydrate and hydrates of 1,4-diazabicyclo[2.2.2]octane (DABCO)
• Authors of publication: Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Lörting, Thomas; Schottenberger, Herwig
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 1638
• a: 12.086 ± 0.0017 Å
• b: 12.086 ± 0.0017 Å
• c: 12.0361 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1758.1 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No