Information card for entry 7227249

Structure parameters

• Common name: dabco ditetrafluoroborate monohydrate
• Formula: C6 H16 B2 F8 N2 O
• Calculated formula: C6 H16 B2 F8 N2 O
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[NH+]12CC[NH+](CC1)CC2.O
• Title of publication: Comment on “1,4-Diazabicyclo[2.2.2]octane-based disalts showing non-centrosymmetric structures and phase transition behaviors” by X.-B. Han, P. Hu, C. Shi and W. Zhang, CrystEngComm, 2016, 18, 1563
• Authors of publication: Szafrański, Marek
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 179
• a: 7.8457 ± 0.0002 Å
• b: 11.6885 ± 0.0002 Å
• c: 13.0792 ± 0.0003 Å
• α: 90.0075 ± 0.0018°
• β: 89.998 ± 0.002°
• γ: 90.0165 ± 0.0019°
• Cell volume: 1199.42 ± 0.05 ų
• Cell temperature: 220 ± 0.1 K
• Ambient diffraction temperature: 220 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No