Information card for entry 7237825

Structure parameters

• Formula: C6 H18 B Cl2 F4 N3
• Calculated formula: C6 H18 B Cl2 F3.9998 N3
• Title of publication: A high temperature optic-electric duple switching organic ionic compound: 1,4,7-triazoniacyclononane tetrafluoroborate dichloride
• Authors of publication: Gao, Ji-Xing; Hua, Xiu-Ni; Chen, Xiao-Gang; Liao, Wei-Qiang
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 18
• Pages of publication: 5348
• a: 8.1276 ± 0.0007 Å
• b: 8.1276 ± 0.0007 Å
• c: 10.5327 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 602.55 ± 0.1 ų
• Cell temperature: 413 ± 2 K
• Ambient diffraction temperature: 413 ± 2 K
• Number of distinct elements: 6
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor for all reflections: 0.1203
• Residual factor for significantly intense reflections: 0.1161
• Weighted residual factors for significantly intense reflections: 0.3897
• Weighted residual factors for all reflections included in the refinement: 0.3973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No