Information card for entry 2017684

Structure parameters

• Common name: DABCO monohydrate
• Chemical name: 1,4-Diazabicyclo[2.2.2]octane monohydrate
• Formula: C6 H14 N2 O
• Calculated formula: C6 H14 N2 O
• SMILES: C1CN2CCN1CC2.O
• Title of publication: Polymorphs of DABCO monohydrate as structural analogues of NaCl
• Authors of publication: Wicher, Barbara; Gdaniec, Maria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o270 - o273
• a: 11.03798 ± 0.00015 Å
• b: 11.03798 ± 0.00015 Å
• c: 15.266 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1610.78 ± 0.04 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes