Information card for entry 7227245

Structure parameters

• Common name: dabco ditetrafluoroborate monohydrate
• Formula: C6 H16 B2 F8 N2 O
• Calculated formula: C6 H16 B2 F8 N2 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: 13.1253 ± 0.0002 Å
• b: 7.86257 ± 0.00013 Å
• c: 11.71964 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1209.45 ± 0.03 ų
• Cell temperature: 250 ± 0.1 K
• Ambient diffraction temperature: 250 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No