Information card for entry 7224040

Structure parameters

• Formula: C6 H16 B2 F8 N2 O
• Calculated formula: C6 H16 B2 F8 N2 O
• Title of publication: 1,4-Diazabicyclo[2.2.2]octane-based disalts showing non-centrosymmetric structures and phase transition behaviors
• Authors of publication: Han, Xiang-Bin; Hu, Pan; Shi, Chao; Zhang, Wen
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 1563
• a: 13.0629 ± 0.0004 Å
• b: 7.837 ± 0.0002 Å
• c: 11.6838 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1196.12 ± 0.06 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 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: 0.0884
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2236
• Weighted residual factors for all reflections included in the refinement: 0.2244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No