Information card for entry 4134100

Structure parameters

• Formula: C6 H13 B F4 N2
• Calculated formula: C6 H13 B F4 N2
• SMILES: [B](F)(F)(F)[F-].[NH+]12CN(CC1)CCC2
• Title of publication: Rational Design of Ceramic-Like Molecular Ferroelectric by Quasi-Spherical Theory.
• Authors of publication: Wei, Zhen-Hong; Jiang, Zhen-Tao; Zhang, Xiu-Xiu; Li, Ming-Li; Tang, Yuan-Yuan; Chen, Xiao-Gang; Cai, Hu; Xiong, Ren-Gen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 4
• Pages of publication: 1995 - 2000
• a: 13.1375 ± 0.0009 Å
• b: 7.6331 ± 0.0005 Å
• c: 17.7668 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1781.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1151
• Residual factor for significantly intense reflections: 0.0985
• Weighted residual factors for significantly intense reflections: 0.2697
• Weighted residual factors for all reflections included in the refinement: 0.2873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No